4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile

C46H30N4 — CID 132513511

IUPAC4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc4c5ccccc5c5ccccc5c43)cc2)cc1
InChIInChI=1S/C46H30N4/c47-31-32-19-21-33(22-20-32)34-23-27-39(28-24-34)50-45-43-18-10-8-16-41(43)40-15-7-9-17-42(40)44(45)48-46(50)35-25-29-38(30-26-35)49(36-11-3-1-4-12-36)37-13-5-2-6-14-37/h1-30H
InChIKeyXCSOTUHJMHUGMC-UHFFFAOYSA-N
MW638.77 g/mol
LogP12.01
Rot. Bonds6

About 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile

4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile (PubChem CID 132513511) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile
PubChem CID132513511
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc4c5ccccc5c5ccccc5c43)cc2)cc1
InChIInChI=1S/C46H30N4/c47-31-32-19-21-33(22-20-32)34-23-27-39(28-24-34)50-45-43-18-10-8-16-41(43)40-15-7-9-17-42(40)44(45)48-46(50)35-25-29-38(30-26-35)49(36-11-3-1-4-12-36)37-13-5-2-6-14-37/h1-30H
InChIKeyXCSOTUHJMHUGMC-UHFFFAOYSA-N
XLogP12.01
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 512.01
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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Related Compounds

4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile
CID 89057621
N-[4-(1,2-diphenylphenanthro[9,10-d]imidazol-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166889866
5-N,5-N,10-N,10-N,2-pentakis-phenyl-3-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazole-5,10-diamine
CID 59188554
3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
4-(5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl)benzonitrile
CID 143388935
N-phenyl-N-[4-(4-phenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-3-yl)phenyl]naphthalen-2-amine
CID 58835685
9-[4-(5-phenyl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaen-4-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 58835662
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
4-[4-[N-(4-carbazol-9-ylphenyl)-4-(4-phenanthren-9-ylphenyl)anilino]phenyl]benzonitrile
CID 146580569
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
2,3-bis[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 132503187

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile (CID 132513511) is 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-n3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc4c5ccccc5c5ccccc5c43)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile?
The InChIKey is XCSOTUHJMHUGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c47-31-32-19-21-33(22-20-32)34-23-27-39(28-24-34)50-45-43-18-10-8-16-41(43)40-15-7-9-17-42(40)44(45)48-46(50)35-25-29-38(30-26-35)49(36-11-3-1-4-12-36)37-13-5-2-6-14-37/h1-30H.
What are the key properties of 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile?
4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile has a molecular weight of 638.77 g/mol, XLogP of 12.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 132513511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).