4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile

C42H31N3 — CID 144777474

IUPAC4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile
SMILESN#Cc1ccc(/C=C\C(=C/Nc2ccc3ccc4c(N5CCCc6ccccc65)ccc5ccc2c3c54)c2ccccc2)cc1
InChIInChI=1S/C42H31N3/c43-27-30-14-12-29(13-15-30)16-17-35(31-7-2-1-3-8-31)28-44-38-24-20-33-19-23-37-40(25-21-34-18-22-36(38)41(33)42(34)37)45-26-6-10-32-9-4-5-11-39(32)45/h1-5,7-9,11-25,28,44H,6,10,26H2/b17-16-,35-28+
InChIKeyKCNOQAYINPIBKR-DOIOIPFSSA-N
MW577.73 g/mol
LogP10.71
Rot. Bonds6

About 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile

4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile (PubChem CID 144777474) has the molecular formula C42H31N3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile
PubChem CID144777474
Molecular FormulaC42H31N3
Molecular Weight577.73 g/mol
Exact Mass577.25
IUPAC Name4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile
SMILESN#Cc1ccc(/C=C\C(=C/Nc2ccc3ccc4c(N5CCCc6ccccc65)ccc5ccc2c3c54)c2ccccc2)cc1
InChIInChI=1S/C42H31N3/c43-27-30-14-12-29(13-15-30)16-17-35(31-7-2-1-3-8-31)28-44-38-24-20-33-19-23-37-40(25-21-34-18-22-36(38)41(33)42(34)37)45-26-6-10-32-9-4-5-11-39(32)45/h1-5,7-9,11-25,28,44H,6,10,26H2/b17-16-,35-28+
InChIKeyKCNOQAYINPIBKR-DOIOIPFSSA-N
XLogP10.71
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile?
The IUPAC name of 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile (CID 144777474) is 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile?
The canonical SMILES for 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile is N#Cc1ccc(/C=C\C(=C/Nc2ccc3ccc4c(N5CCCc6ccccc65)ccc5ccc2c3c54)c2ccccc2)cc1.
What is the InChIKey of 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile?
The InChIKey is KCNOQAYINPIBKR-DOIOIPFSSA-N. The full InChI is InChI=1S/C42H31N3/c43-27-30-14-12-29(13-15-30)16-17-35(31-7-2-1-3-8-31)28-44-38-24-20-33-19-23-37-40(25-21-34-18-22-36(38)41(33)42(34)37)45-26-6-10-32-9-4-5-11-39(32)45/h1-5,7-9,11-25,28,44H,6,10,26H2/b17-16-,35-28+.
What are the key properties of 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile?
4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile has a molecular weight of 577.73 g/mol, XLogP of 10.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]amino]-3-phenylbuta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 144777474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).