4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile

C45H29N — CID 148995684

IUPAC4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C45H29N/c46-30-31-15-17-37(18-16-31)43-29-45-42(38-25-23-35(24-26-38)33-11-5-2-6-12-33)27-39(28-44(45)41-14-8-7-13-40(41)43)36-21-19-34(20-22-36)32-9-3-1-4-10-32/h1-29H
InChIKeyPYNYOCRKZDMOHU-UHFFFAOYSA-N
MW583.73 g/mol
LogP12.20
Rot. Bonds5

About 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile

4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile (PubChem CID 148995684) has the molecular formula C45H29N and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
PubChem CID148995684
Molecular FormulaC45H29N
Molecular Weight583.73 g/mol
Exact Mass583.23
IUPAC Name4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C45H29N/c46-30-31-15-17-37(18-16-31)43-29-45-42(38-25-23-35(24-26-38)33-11-5-2-6-12-33)27-39(28-44(45)41-14-8-7-13-40(41)43)36-21-19-34(20-22-36)32-9-3-1-4-10-32/h1-29H
InChIKeyPYNYOCRKZDMOHU-UHFFFAOYSA-N
XLogP12.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile
CID 139394624
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
4-[12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057075
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-phenanthren-9-ylbenzonitrile
CID 89027020
3-[16-(3-cyanophenyl)-25-(4-cyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
CID 118268022
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 142488020
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
4-[4-[7,16-bis(4-cyanophenyl)-23-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaenyl]-3,5-dimethylphenyl]benzonitrile
CID 118264576

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile?
The IUPAC name of 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile (CID 148995684) is 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile.
What is the SMILES notation for 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile?
The canonical SMILES for 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile is N#Cc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile?
The InChIKey is PYNYOCRKZDMOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N/c46-30-31-15-17-37(18-16-31)43-29-45-42(38-25-23-35(24-26-38)33-11-5-2-6-12-33)27-39(28-44(45)41-14-8-7-13-40(41)43)36-21-19-34(20-22-36)32-9-3-1-4-10-32/h1-29H.
What are the key properties of 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile?
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile has a molecular weight of 583.73 g/mol, XLogP of 12.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile is sourced from PubChem (CID 148995684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).