(3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile

C37H30N2 — CID 144925079

IUPAC(3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile
SMILESC=C/C(=C\c1c(C)c2ccc(-c3cccc(C(=C)/C=C\CC#N)c3)cc2n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30N2/c1-4-29(30-15-7-5-8-16-30)25-36-28(3)35-22-21-33(26-37(35)39(36)34-19-9-6-10-20-34)32-18-13-17-31(24-32)27(2)14-11-12-23-38/h4-11,13-22,24-26H,1-2,12H2,3H3/b14-11-,29-25+
InChIKeyHDBZQLAKDOLTBX-FMHOACGRSA-N
MW502.66 g/mol
LogP9.82
Rot. Bonds8

About (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile

(3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile (PubChem CID 144925079) has the molecular formula C37H30N2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile
PubChem CID144925079
Molecular FormulaC37H30N2
Molecular Weight502.66 g/mol
Exact Mass502.24
IUPAC Name(3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile
SMILESC=C/C(=C\c1c(C)c2ccc(-c3cccc(C(=C)/C=C\CC#N)c3)cc2n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30N2/c1-4-29(30-15-7-5-8-16-30)25-36-28(3)35-22-21-33(26-37(35)39(36)34-19-9-6-10-20-34)32-18-13-17-31(24-32)27(2)14-11-12-23-38/h4-11,13-22,24-26H,1-2,12H2,3H3/b14-11-,29-25+
InChIKeyHDBZQLAKDOLTBX-FMHOACGRSA-N
XLogP9.82
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 59.82
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

1-[3-dibenzothiophen-2-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indole
CID 146179708
9-(4,6-diphenylpyrimidin-2-yl)-3-(2-ethenyl-3-methyl-1-phenylindol-6-yl)carbazole
CID 146280194
2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole
CID 170260138
3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole
CID 142521171
(E)-4-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-ethenylbut-2-enenitrile;ethane
CID 144925182
12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 142308601
2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
4-[4-[3-[9-[(4Z)-6-phenylhepta-4,6-dienyl]carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 146339575
5-[6-(7,9-diphenylcarbazol-2-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397427
4-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122418234
2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 134301966
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
CID 142607186

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile (CID 144925079) is (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile is C=C/C(=C\c1c(C)c2ccc(-c3cccc(C(=C)/C=C\CC#N)c3)cc2n1-c1ccccc1)c1ccccc1.
What is the InChIKey of (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile?
The InChIKey is HDBZQLAKDOLTBX-FMHOACGRSA-N. The full InChI is InChI=1S/C37H30N2/c1-4-29(30-15-7-5-8-16-30)25-36-28(3)35-22-21-33(26-37(35)39(36)34-19-9-6-10-20-34)32-18-13-17-31(24-32)27(2)14-11-12-23-38/h4-11,13-22,24-26H,1-2,12H2,3H3/b14-11-,29-25+.
What are the key properties of (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile?
(3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile has a molecular weight of 502.66 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[3-[3-methyl-1-phenyl-2-[(1E)-2-phenylbuta-1,3-dienyl]indol-6-yl]phenyl]hexa-3,5-dienenitrile is sourced from PubChem (CID 144925079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).