Cy3 DBCO
PubChem CID
146680152
Structure
Molecular Formula
Synonyms
- 1782950-79-1
- Cy3 DBCO
- Cy3 DBCO, 95%
- MFCD28505574
- AKOS040744058
Molecular Weight
983.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2020-07-24
- Modify:2024-12-06
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
2-[(E,3E)-3-[1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C50H54N4O11S3/c1-49(2)40-32-38(67(60,61)62)23-25-43(40)52(45(49)18-12-19-46-50(3,4)41-33-39(68(63,64)65)24-26-44(41)53(46)30-13-31-66(57,58)59)29-11-5-6-20-47(55)51-28-27-48(56)54-34-37-16-8-7-14-35(37)21-22-36-15-9-10-17-42(36)54/h7-10,12,14-19,23-26,32-33H,5-6,11,13,20,27-31,34H2,1-4H3,(H3-,51,55,57,58,59,60,61,62,63,64,65)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
ALLGTQOHAQKUOH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/3\C(C4=C(N3CCCCCC(=O)NCCC(=O)N5CC6=CC=CC=C6C#CC7=CC=CC=C75)C=CC(=C4)S(=O)(=O)O)(C)C)CCCS(=O)(=O)O)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C50H54N4O11S3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
983.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
982.29512207 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
982.29512207 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
247Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
68
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2350
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS