2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid

C43H44ClNO6S2 — CID 18731135

IUPAC2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=C(CCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C43H44ClNO6S2/c1-42(2)36(34(24-26-52(46,47)48)35-20-16-28-10-5-7-14-32(28)39(35)42)21-17-30-12-9-13-31(41(30)44)19-23-38-43(3,4)40-33-15-8-6-11-29(33)18-22-37(40)45(38)25-27-53(49,50)51/h5-8,10-11,14-23H,9,12-13,24-27H2,1-4H3,(H,46,47,48)(H,49,50,51)/b21-17+,31-19+,38-23+
InChIKeyYQDOIUQJIPEDOS-ZLOKWRSOSA-N
MW770.41 g/mol
LogP10.04
Rot. Bonds9

About 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid

2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid (PubChem CID 18731135) has the molecular formula C43H44ClNO6S2 and a molecular weight of 770.41 g/mol. Its IUPAC name is 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid
PubChem CID18731135
Molecular FormulaC43H44ClNO6S2
Molecular Weight770.41 g/mol
Exact Mass769.23
IUPAC Name2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=C(CCS(=O)(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C43H44ClNO6S2/c1-42(2)36(34(24-26-52(46,47)48)35-20-16-28-10-5-7-14-32(28)39(35)42)21-17-30-12-9-13-31(41(30)44)19-23-38-43(3,4)40-33-15-8-6-11-29(33)18-22-37(40)45(38)25-27-53(49,50)51/h5-8,10-11,14-23H,9,12-13,24-27H2,1-4H3,(H,46,47,48)(H,49,50,51)/b21-17+,31-19+,38-23+
InChIKeyYQDOIUQJIPEDOS-ZLOKWRSOSA-N
XLogP10.04
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.41
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid (CID 18731135) is 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=C(CCS(=O)(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid?
The InChIKey is YQDOIUQJIPEDOS-ZLOKWRSOSA-N. The full InChI is InChI=1S/C43H44ClNO6S2/c1-42(2)36(34(24-26-52(46,47)48)35-20-16-28-10-5-7-14-32(28)39(35)42)21-17-30-12-9-13-31(41(30)44)19-23-38-43(3,4)40-33-15-8-6-11-29(33)18-22-37(40)45(38)25-27-53(49,50)51/h5-8,10-11,14-23H,9,12-13,24-27H2,1-4H3,(H,46,47,48)(H,49,50,51)/b21-17+,31-19+,38-23+.
What are the key properties of 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid?
2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid has a molecular weight of 770.41 g/mol, XLogP of 10.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid is sourced from PubChem (CID 18731135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).