4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile

C46H32N2O — CID 155067693

IUPAC4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(OCc4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(N)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C46H32N2O/c47-29-31-14-18-33(19-15-31)34-22-24-35(25-23-34)39-27-44(36-8-2-1-3-9-36)46(48)45(28-39)49-30-32-16-20-37(21-17-32)43-26-38-10-4-5-11-40(38)41-12-6-7-13-42(41)43/h1-28H,30,48H2
InChIKeyBXYIINQGUWIRMW-UHFFFAOYSA-N
MW628.78 g/mol
LogP11.69
Rot. Bonds7

About 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile

4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile (PubChem CID 155067693) has the molecular formula C46H32N2O and a molecular weight of 628.78 g/mol. Its IUPAC name is 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile
PubChem CID155067693
Molecular FormulaC46H32N2O
Molecular Weight628.78 g/mol
Exact Mass628.25
IUPAC Name4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(OCc4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(N)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C46H32N2O/c47-29-31-14-18-33(19-15-31)34-22-24-35(25-23-34)39-27-44(36-8-2-1-3-9-36)46(48)45(28-39)49-30-32-16-20-37(21-17-32)43-26-38-10-4-5-11-40(38)41-12-6-7-13-42(41)43/h1-28H,30,48H2
InChIKeyBXYIINQGUWIRMW-UHFFFAOYSA-N
XLogP11.69
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-phenanthren-9-ylbenzonitrile
CID 89027020
3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile
CID 163739230
4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 163898681
3-[2-amino-3-hydroxy-5-(4-phenanthren-9-ylphenyl)phenyl]benzonitrile
CID 163727625
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142488020
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715
4-(2-amino-4-phenylmethoxyphenyl)benzonitrile
CID 172674866
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
CID 155711991
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile (CID 155067693) is 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(OCc4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(N)c(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile?
The InChIKey is BXYIINQGUWIRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2O/c47-29-31-14-18-33(19-15-31)34-22-24-35(25-23-34)39-27-44(36-8-2-1-3-9-36)46(48)45(28-39)49-30-32-16-20-37(21-17-32)43-26-38-10-4-5-11-40(38)41-12-6-7-13-42(41)43/h1-28H,30,48H2.
What are the key properties of 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile?
4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile has a molecular weight of 628.78 g/mol, XLogP of 11.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile is sourced from PubChem (CID 155067693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).