2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile

C54H36N4 — CID 90215360

IUPAC2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
SMILESN#CC1=CC(c2ccccc2)=CCC1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4C#N)ccc4ccc1c2c43
InChIInChI=1S/C54H36N4/c55-35-43-33-41(37-13-5-1-6-14-37)25-29-49(43)57(45-17-9-3-10-18-45)51-31-23-39-22-28-48-52(32-24-40-21-27-47(51)53(39)54(40)48)58(46-19-11-4-12-20-46)50-30-26-42(34-44(50)36-56)38-15-7-2-8-16-38/h1-29,31-34,50H,30H2
InChIKeyHVAWZSMMSKYBFP-UHFFFAOYSA-N
MW740.91 g/mol
LogP14.04
Rot. Bonds8

About 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile

2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile (PubChem CID 90215360) has the molecular formula C54H36N4 and a molecular weight of 740.91 g/mol. Its IUPAC name is 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile.

Molecular Properties

Compound Name2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
PubChem CID90215360
Molecular FormulaC54H36N4
Molecular Weight740.91 g/mol
Exact Mass740.29
IUPAC Name2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
SMILESN#CC1=CC(c2ccccc2)=CCC1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4C#N)ccc4ccc1c2c43
InChIInChI=1S/C54H36N4/c55-35-43-33-41(37-13-5-1-6-14-37)25-29-49(43)57(45-17-9-3-10-18-45)51-31-23-39-22-28-48-52(32-24-40-21-27-47(51)53(39)54(40)48)58(46-19-11-4-12-20-46)50-30-26-42(34-44(50)36-56)38-15-7-2-8-16-38/h1-29,31-34,50H,30H2
InChIKeyHVAWZSMMSKYBFP-UHFFFAOYSA-N
XLogP14.04
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile?
The IUPAC name of 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile (CID 90215360) is 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile.
What is the SMILES notation for 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile?
The canonical SMILES for 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile is N#CC1=CC(c2ccccc2)=CCC1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4C#N)ccc4ccc1c2c43.
What is the InChIKey of 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile?
The InChIKey is HVAWZSMMSKYBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4/c55-35-43-33-41(37-13-5-1-6-14-37)25-29-49(43)57(45-17-9-3-10-18-45)51-31-23-39-22-28-48-52(32-24-40-21-27-47(51)53(39)54(40)48)58(46-19-11-4-12-20-46)50-30-26-42(34-44(50)36-56)38-15-7-2-8-16-38/h1-29,31-34,50H,30H2.
What are the key properties of 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile?
2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile has a molecular weight of 740.91 g/mol, XLogP of 14.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[6-(N-(2-cyano-4-phenylcyclohexa-2,4-dien-1-yl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile is sourced from PubChem (CID 90215360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).