4-(6,9,10-triphenylanthracen-2-yl)benzonitrile

C39H25N — CID 89026925

IUPAC4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C39H25N/c40-26-27-16-18-29(19-17-27)33-21-23-35-37(25-33)39(31-14-8-3-9-15-31)34-22-20-32(28-10-4-1-5-11-28)24-36(34)38(35)30-12-6-2-7-13-30/h1-25H
InChIKeyNHTZCQQXUDZKCO-UHFFFAOYSA-N
MW507.64 g/mol
LogP10.53
Rot. Bonds4

About 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile

4-(6,9,10-triphenylanthracen-2-yl)benzonitrile (PubChem CID 89026925) has the molecular formula C39H25N and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
PubChem CID89026925
Molecular FormulaC39H25N
Molecular Weight507.64 g/mol
Exact Mass507.20
IUPAC Name4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C39H25N/c40-26-27-16-18-29(19-17-27)33-21-23-35-37(25-33)39(31-14-8-3-9-15-31)34-22-20-32(28-10-4-1-5-11-28)24-36(34)38(35)30-12-6-2-7-13-30/h1-25H
InChIKeyNHTZCQQXUDZKCO-UHFFFAOYSA-N
XLogP10.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
2-[4-[10-[4-(4-cyano-2-pyridinyl)phenyl]-3-phenylanthracen-9-yl]phenyl]pyridine-4-carbonitrile
CID 126541941
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
CID 169275226
4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile
CID 90336292
4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094

Frequently Asked Questions

What is the IUPAC name of 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile?
The IUPAC name of 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile (CID 89026925) is 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile.
What is the SMILES notation for 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile?
The canonical SMILES for 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile?
The InChIKey is NHTZCQQXUDZKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N/c40-26-27-16-18-29(19-17-27)33-21-23-35-37(25-33)39(31-14-8-3-9-15-31)34-22-20-32(28-10-4-1-5-11-28)24-36(34)38(35)30-12-6-2-7-13-30/h1-25H.
What are the key properties of 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile?
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile has a molecular weight of 507.64 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,9,10-triphenylanthracen-2-yl)benzonitrile is sourced from PubChem (CID 89026925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).