2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole

C37H40N2 — CID 144807194

IUPAC2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole
SMILESCC(C)(/C=C1\Nc2ccc3ccccc3c2C1(C)C)/C=C/C(C)(C)C1=Nc2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C37H40N2/c1-34(2,23-30-36(5,6)31-26-15-11-9-13-24(26)17-19-28(31)38-30)21-22-35(3,4)33-37(7,8)32-27-16-12-10-14-25(27)18-20-29(32)39-33/h9-23,38H,1-8H3/b22-21+,30-23-
InChIKeyIZLTZAXGTUASQZ-HXGSDDGASA-N
MW512.74 g/mol
LogP10.25
Rot. Bonds4

About 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole

2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole (PubChem CID 144807194) has the molecular formula C37H40N2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole.

Molecular Properties

Compound Name2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole
PubChem CID144807194
Molecular FormulaC37H40N2
Molecular Weight512.74 g/mol
Exact Mass512.32
IUPAC Name2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole
SMILESCC(C)(/C=C1\Nc2ccc3ccccc3c2C1(C)C)/C=C/C(C)(C)C1=Nc2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C37H40N2/c1-34(2,23-30-36(5,6)31-26-15-11-9-13-24(26)17-19-28(31)38-30)21-22-35(3,4)33-37(7,8)32-27-16-12-10-14-25(27)18-20-29(32)39-33/h9-23,38H,1-8H3/b22-21+,30-23-
InChIKeyIZLTZAXGTUASQZ-HXGSDDGASA-N
XLogP10.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 70797729
1,1-dimethyl-2-propan-2-ylbenzo[e]indole
CID 146440368
(2E)-2-[(E)-3-(1,1-dimethylnaphtho[2,1-b]azet-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
CID 142946847
1,1-dimethylbenzo[e]indole-2-carboxylic acid;hydrochloride
CID 69037883
2-[(E,3Z)-3-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 59032537
(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
CID 90345740
sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole
CID 157452495
(2E)-2-[(2E,4E)-5-(1,1-dimethylbenzo[e]indol-2-yl)penta-2,4-dienylidene]-1,1,3-trimethylbenzo[e]indole
CID 90455495
4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide
CID 157181617
(1R)-1-hydroxy-1-(trifluoromethyl)-3H-benzo[e]indol-2-one
CID 7689726
15-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816950
(2E)-2-ethylidene-1,1,3-trimethylbenzo[e]indole
CID 21138647

Frequently Asked Questions

What is the IUPAC name of 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole?
The IUPAC name of 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole (CID 144807194) is 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole.
What is the SMILES notation for 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole?
The canonical SMILES for 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole is CC(C)(/C=C1\Nc2ccc3ccccc3c2C1(C)C)/C=C/C(C)(C)C1=Nc2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole?
The InChIKey is IZLTZAXGTUASQZ-HXGSDDGASA-N. The full InChI is InChI=1S/C37H40N2/c1-34(2,23-30-36(5,6)31-26-15-11-9-13-24(26)17-19-28(31)38-30)21-22-35(3,4)33-37(7,8)32-27-16-12-10-14-25(27)18-20-29(32)39-33/h9-23,38H,1-8H3/b22-21+,30-23-.
What are the key properties of 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole?
2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole has a molecular weight of 512.74 g/mol, XLogP of 10.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,6Z)-6-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)-2,5,5-trimethylhex-3-en-2-yl]-1,1-dimethylbenzo[e]indole is sourced from PubChem (CID 144807194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).