4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile

C54H33N3 — CID 90336292

IUPAC4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)cc1
InChIInChI=1S/C54H33N3/c55-34-36-13-24-46(25-14-36)57(47-26-15-37(35-56)16-27-47)48-28-21-40(22-29-48)43-23-30-51-52(33-43)54(45-20-18-39-8-2-4-10-42(39)32-45)50-12-6-5-11-49(50)53(51)44-19-17-38-7-1-3-9-41(38)31-44/h1-33H
InChIKeySRSAVGIKLONDJB-UHFFFAOYSA-N
MW723.88 g/mol
LogP14.51
Rot. Bonds6

About 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile

4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile (PubChem CID 90336292) has the molecular formula C54H33N3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile
PubChem CID90336292
Molecular FormulaC54H33N3
Molecular Weight723.88 g/mol
Exact Mass723.27
IUPAC Name4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)cc1
InChIInChI=1S/C54H33N3/c55-34-36-13-24-46(25-14-36)57(47-26-15-37(35-56)16-27-47)48-28-21-40(22-29-48)43-23-30-51-52(33-43)54(45-20-18-39-8-2-4-10-42(39)32-45)50-12-6-5-11-49(50)53(51)44-19-17-38-7-1-3-9-41(38)31-44/h1-33H
InChIKeySRSAVGIKLONDJB-UHFFFAOYSA-N
XLogP14.51
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile
CID 90336290
4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]aniline;9,10-dinaphthalen-2-yl-2,6-bis(10-naphthalen-2-ylanthracen-9-yl)anthracene;9,10-dinaphthalen-2-yl-2,6-bis(10-phenylanthracen-9-yl)anthracene
CID 159179813
4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
9,10-dinaphthalen-2-yl-N-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-N-(4-phenylphenyl)anthracen-2-amine
CID 58963420
9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetrakis(4-phenylphenyl)anthracene-2,6-diamine
CID 88869069
9-[4-[6-[10-naphthalen-2-yl-2,6-bis(N-phenylanilino)anthracen-9-yl]naphthalen-2-yl]phenyl]-2-N,2-N,6-N,6-N,10-pentakis-phenylanthracene-2,6-diamine
CID 134490814
9-naphthalen-2-yl-10-phenyl-2-N,2-N,6-N,6-N-tetrakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194162
2-N,2-N,6-N,6-N,9,10-hexanaphthalen-2-ylanthracene-2,6-diamine
CID 58927073
4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile
CID 89132808
ethane;4-[3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)carbazol-9-yl]benzonitrile
CID 143844229

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile?
The IUPAC name of 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile (CID 90336292) is 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile.
What is the SMILES notation for 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile?
The canonical SMILES for 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)cc1.
What is the InChIKey of 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile?
The InChIKey is SRSAVGIKLONDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3/c55-34-36-13-24-46(25-14-36)57(47-26-15-37(35-56)16-27-47)48-28-21-40(22-29-48)43-23-30-51-52(33-43)54(45-20-18-39-8-2-4-10-42(39)32-45)50-12-6-5-11-49(50)53(51)44-19-17-38-7-1-3-9-41(38)31-44/h1-33H.
What are the key properties of 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile?
4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile has a molecular weight of 723.88 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile is sourced from PubChem (CID 90336292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).