4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile

C56H35N3 — CID 90336204

IUPAC4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)cc2)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C56H35N3/c57-36-37-21-26-43(27-22-37)59(45-30-32-54-42(34-45)14-9-33-58-54)44-28-23-38(24-29-44)41-25-31-52-53(35-41)56(49-20-8-13-40-11-2-4-16-47(40)49)51-18-6-5-17-50(51)55(52)48-19-7-12-39-10-1-3-15-46(39)48/h1-35H
InChIKeyKLLIPWRSTGRUGE-UHFFFAOYSA-N
MW749.92 g/mol
LogP15.19
Rot. Bonds6

About 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile

4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile (PubChem CID 90336204) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile.

Molecular Properties

Compound Name4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile
PubChem CID90336204
Molecular FormulaC56H35N3
Molecular Weight749.92 g/mol
Exact Mass749.28
IUPAC Name4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)cc2)c2ccc3ncccc3c2)cc1
InChIInChI=1S/C56H35N3/c57-36-37-21-26-43(27-22-37)59(45-30-32-54-42(34-45)14-9-33-58-54)44-28-23-38(24-29-44)41-25-31-52-53(35-41)56(49-20-8-13-40-11-2-4-16-47(40)49)51-18-6-5-17-50(51)55(52)48-19-7-12-39-10-1-3-15-46(39)48/h1-35H
InChIKeyKLLIPWRSTGRUGE-UHFFFAOYSA-N
XLogP15.19
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.92
LogP ≤ 515.19
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-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile
CID 90336207
4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 90336200
4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile
CID 90336290
4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile
CID 90336292
4-[3-benzo[h]quinolin-10-yl-10-(4-cyanophenyl)anthracen-9-yl]benzonitrile
CID 58323720
9-naphthalen-1-yl-10-phenyl-2-N,2-N,6-N,6-N-tetrakis(4-phenylphenyl)anthracene-2,6-diamine
CID 59766228
6-[6-(9,10-dinaphthalen-1-ylanthracen-2-yl)naphthalen-2-yl]benzo[f]quinoline
CID 58323733
N-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-N-(4-fluorophenyl)-4-phenylaniline
CID 90336189
4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-N-(4-fluorophenyl)-N-phenylaniline
CID 90336227
9-naphthalen-1-yl-2-N,2-N,6-N,6-N-tetraphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 58895480
4-(N-[4-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]phenyl]-4-phenylanilino)benzonitrile;N-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline;N-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-4-phenyl-N-(4-pyridin-3-ylphenyl)aniline;N-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-N-(4-pyridin-3-ylphenyl)naphthalen-2-amine;4-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile;4-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-N-(4-pyridin-4-ylphenyl)anilino]benzonitrile
CID 161278481
N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
CID 89279787

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile?
The IUPAC name of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile (CID 90336204) is 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile.
What is the SMILES notation for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile?
The canonical SMILES for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)cc2)c2ccc3ncccc3c2)cc1.
What is the InChIKey of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile?
The InChIKey is KLLIPWRSTGRUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c57-36-37-21-26-43(27-22-37)59(45-30-32-54-42(34-45)14-9-33-58-54)44-28-23-38(24-29-44)41-25-31-52-53(35-41)56(49-20-8-13-40-11-2-4-16-47(40)49)51-18-6-5-17-50(51)55(52)48-19-7-12-39-10-1-3-15-46(39)48/h1-35H.
What are the key properties of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile?
4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile has a molecular weight of 749.92 g/mol, XLogP of 15.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-quinolin-6-ylanilino]benzonitrile is sourced from PubChem (CID 90336204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).