2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile

C52H32N4 — CID 88569846

IUPAC2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile
SMILESN#Cc1ccccc1-c1c2ccccc2c(-c2ccccc2C#N)c2cc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc12
InChIInChI=1S/C52H32N4/c53-33-35-15-7-9-21-41(35)51-44-24-11-12-25-45(44)52(42-22-10-8-16-36(42)34-54)48-32-39(27-29-46(48)51)55(37-17-3-1-4-18-37)40-28-30-50-47(31-40)43-23-13-14-26-49(43)56(50)38-19-5-2-6-20-38/h1-32H
InChIKeyXSZSWNKZGDRZHJ-UHFFFAOYSA-N
MW712.86 g/mol
LogP13.64
Rot. Bonds6

About 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile

2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile (PubChem CID 88569846) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile
PubChem CID88569846
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC Name2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile
SMILESN#Cc1ccccc1-c1c2ccccc2c(-c2ccccc2C#N)c2cc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc12
InChIInChI=1S/C52H32N4/c53-33-35-15-7-9-21-41(35)51-44-24-11-12-25-45(44)52(42-22-10-8-16-36(42)34-54)48-32-39(27-29-46(48)51)55(37-17-3-1-4-18-37)40-28-30-50-47(31-40)43-23-13-14-26-49(43)56(50)38-19-5-2-6-20-38/h1-32H
InChIKeyXSZSWNKZGDRZHJ-UHFFFAOYSA-N
XLogP13.64
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(2-cyanophenyl)anthracen-9-yl]benzonitrile
CID 88569872
4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 90336200
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
CID 126734493
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126735099
2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile
CID 122430970
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
2-[3-[4-(N-[4-[9-phenyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]phenyl]anilino)phenyl]phenyl]benzonitrile
CID 130352968
N-[10-[3-methyl-10-[10-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]anthracen-9-yl]anthracen-9-yl]-N,9-diphenylcarbazol-3-amine
CID 59010583
2-N,2-N,6-N,6-N,9-N,9-N,10-N-heptakis-phenyl-10-N-(9-phenylcarbazol-3-yl)anthracene-2,6,9,10-tetramine
CID 172546753
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile?
The IUPAC name of 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile (CID 88569846) is 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile.
What is the SMILES notation for 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile?
The canonical SMILES for 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile is N#Cc1ccccc1-c1c2ccccc2c(-c2ccccc2C#N)c2cc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc12.
What is the InChIKey of 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile?
The InChIKey is XSZSWNKZGDRZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c53-33-35-15-7-9-21-41(35)51-44-24-11-12-25-45(44)52(42-22-10-8-16-36(42)34-54)48-32-39(27-29-46(48)51)55(37-17-3-1-4-18-37)40-28-30-50-47(31-40)43-23-13-14-26-49(43)56(50)38-19-5-2-6-20-38/h1-32H.
What are the key properties of 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile?
2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile has a molecular weight of 712.86 g/mol, XLogP of 13.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 88569846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).