(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole

C34H32N2 — CID 90455495

IUPAC(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole
SMILESCN1/C(=C/C=C/C=C/C2=Nc3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C34H32N2/c1-33(2)29(35-27-21-19-23-13-9-11-15-25(23)31(27)33)17-7-6-8-18-30-34(3,4)32-26-16-12-10-14-24(26)20-22-28(32)36(30)5/h6-22H,1-5H3/b8-6+,17-7+,30-18+
InChIKeyNGXKIYNQKLGKCI-IZFUJLBPSA-N
MW468.64 g/mol
LogP8.78
Rot. Bonds3

About (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole

(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole (PubChem CID 90455495) has the molecular formula C34H32N2 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole.

Molecular Properties

Compound Name(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole
PubChem CID90455495
Molecular FormulaC34H32N2
Molecular Weight468.64 g/mol
Exact Mass468.26
IUPAC Name(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole
SMILESCN1/C(=C/C=C/C=C/C2=Nc3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C34H32N2/c1-33(2)29(35-27-21-19-23-13-9-11-15-25(23)31(27)33)17-7-6-8-18-30-34(3,4)32-26-16-12-10-14-24(26)20-22-28(32)36(30)5/h6-22H,1-5H3/b8-6+,17-7+,30-18+
InChIKeyNGXKIYNQKLGKCI-IZFUJLBPSA-N
XLogP8.78
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(2E)-2-ethylidene-1,1,3-trimethylbenzo[e]indole
CID 21138647
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
CID 58705042
(2Z)-2-[(E)-3-(1,1-dimethyl-2,3-dihydrobenzo[e]indol-2-yl)prop-2-enylidene]-1,1,3-trimethylbenzo[e]indole
CID 163535578
(2E)-2-[(2E)-2-(2-chlorocyclohex-2-en-1-ylidene)ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 89195962
(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
(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
3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145242614
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-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
CID 123543919
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole?
The IUPAC name of (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole (CID 90455495) is (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole.
What is the SMILES notation for (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole?
The canonical SMILES for (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole is CN1/C(=C/C=C/C=C/C2=Nc3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole?
The InChIKey is NGXKIYNQKLGKCI-IZFUJLBPSA-N. The full InChI is InChI=1S/C34H32N2/c1-33(2)29(35-27-21-19-23-13-9-11-15-25(23)31(27)33)17-7-6-8-18-30-34(3,4)32-26-16-12-10-14-24(26)20-22-28(32)36(30)5/h6-22H,1-5H3/b8-6+,17-7+,30-18+.
What are the key properties of (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole?
(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole has a molecular weight of 468.64 g/mol, XLogP of 8.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole is sourced from PubChem (CID 90455495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).