2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid

C48H52N2O6S2 — CID 163954108

IUPAC2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid
SMILESC=C/C=C\C1=C(C)C(/C=C/C2(C)N(CCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=C(C)/C1=C/C=C1/N(CCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C48H52N2O6S2/c1-9-10-17-37-32(2)36(26-27-48(8)47(6,7)45-40-19-14-12-16-35(40)21-24-42(45)50(48)29-31-58(54,55)56)33(3)38(37)22-25-43-46(4,5)44-39-18-13-11-15-34(39)20-23-41(44)49(43)28-30-57(51,52)53/h9-27H,1,28-31H2,2-8H3,(H,51,52,53)(H,54,55,56)/b17-10-,27-26+,38-22-,43-25+
InChIKeySBVRGXIWHIOIRZ-XKIOFEOMSA-N
MW817.09 g/mol
LogP10.18
Rot. Bonds11

About 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid

2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid (PubChem CID 163954108) has the molecular formula C48H52N2O6S2 and a molecular weight of 817.09 g/mol. Its IUPAC name is 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid
PubChem CID163954108
Molecular FormulaC48H52N2O6S2
Molecular Weight817.09 g/mol
Exact Mass816.33
IUPAC Name2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid
SMILESC=C/C=C\C1=C(C)C(/C=C/C2(C)N(CCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=C(C)/C1=C/C=C1/N(CCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C48H52N2O6S2/c1-9-10-17-37-32(2)36(26-27-48(8)47(6,7)45-40-19-14-12-16-35(40)21-24-42(45)50(48)29-31-58(54,55)56)33(3)38(37)22-25-43-46(4,5)44-39-18-13-11-15-34(39)20-23-41(44)49(43)28-30-57(51,52)53/h9-27H,1,28-31H2,2-8H3,(H,51,52,53)(H,54,55,56)/b17-10-,27-26+,38-22-,43-25+
InChIKeySBVRGXIWHIOIRZ-XKIOFEOMSA-N
XLogP10.18
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.09
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid with MolForge

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Related Compounds

4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 89172963
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
CID 166600377
CID 166600377
[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
CID 21028492
4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
CID 89333062
10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate
CID 174186307
2-[(2Z)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 121355382
2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 145488860

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid (CID 163954108) is 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid is C=C/C=C\C1=C(C)C(/C=C/C2(C)N(CCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=C(C)/C1=C/C=C1/N(CCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid?
The InChIKey is SBVRGXIWHIOIRZ-XKIOFEOMSA-N. The full InChI is InChI=1S/C48H52N2O6S2/c1-9-10-17-37-32(2)36(26-27-48(8)47(6,7)45-40-19-14-12-16-35(40)21-24-42(45)50(48)29-31-58(54,55)56)33(3)38(37)22-25-43-46(4,5)44-39-18-13-11-15-34(39)20-23-41(44)49(43)28-30-57(51,52)53/h9-27H,1,28-31H2,2-8H3,(H,51,52,53)(H,54,55,56)/b17-10-,27-26+,38-22-,43-25+.
What are the key properties of 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid?
2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid has a molecular weight of 817.09 g/mol, XLogP of 10.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2Z)-2-[2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-4-[(E)-2-[1,1,2-trimethyl-3-(2-sulfoethyl)benzo[e]indol-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonic acid is sourced from PubChem (CID 163954108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).