(2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile

C40H38N3+ — CID 58434221

IUPAC(2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile
SMILESCN1/C(=C/C=C/C=C(C#N)/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C40H38N3/c1-39(2)35(42(5)33-25-23-29-17-9-11-19-31(29)37(33)39)21-13-7-15-28(27-41)16-8-14-22-36-40(3,4)38-32-20-12-10-18-30(32)24-26-34(38)43(36)6/h7-26H,1-6H3/q+1
InChIKeyPTJZFOWGZFLMOC-UHFFFAOYSA-N
MW560.77 g/mol
LogP9.43
Rot. Bonds5

About (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile

(2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile (PubChem CID 58434221) has the molecular formula C40H38N3+ and a molecular weight of 560.77 g/mol. Its IUPAC name is (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile
PubChem CID58434221
Molecular FormulaC40H38N3+
Molecular Weight560.77 g/mol
Exact Mass560.31
IUPAC Name(2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile
SMILESCN1/C(=C/C=C/C=C(C#N)/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C40H38N3/c1-39(2)35(42(5)33-25-23-29-17-9-11-19-31(29)37(33)39)21-13-7-15-28(27-41)16-8-14-22-36-40(3,4)38-32-20-12-10-18-30(32)24-26-34(38)43(36)6/h7-26H,1-6H3/q+1
InChIKeyPTJZFOWGZFLMOC-UHFFFAOYSA-N
XLogP9.43
TPSA30.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile with MolForge

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Related Compounds

(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
2-[4,6-dibromo-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,1,3-trimethylbenzo[e]indole
CID 76785060
1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole
CID 57352424
(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
CID 58434261
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911
1-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]ethanone
CID 139526451
(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59867161
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
(2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 23550951
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
CID 74058293
1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one
CID 159334446

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile (CID 58434221) is (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile is CN1/C(=C/C=C/C=C(C#N)/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile?
The InChIKey is PTJZFOWGZFLMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N3/c1-39(2)35(42(5)33-25-23-29-17-9-11-19-31(29)37(33)39)21-13-7-15-28(27-41)16-8-14-22-36-40(3,4)38-32-20-12-10-18-30(32)24-26-34(38)43(36)6/h7-26H,1-6H3/q+1.
What are the key properties of (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile?
(2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile has a molecular weight of 560.77 g/mol, XLogP of 9.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile is sourced from PubChem (CID 58434221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).