3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline

C43H29N3 — CID 118552619

IUPAC3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline
SMILESc1ccc(C2=NC(c3cc(-c4ccccn4)cc(-c4cc5ccccc5c5ccccc45)c3)Nc3ccc4ccccc4c32)cc1
InChIInChI=1S/C43H29N3/c1-2-13-29(14-3-1)42-41-35-17-7-4-12-28(35)21-22-40(41)45-43(46-42)33-25-31(24-32(26-33)39-20-10-11-23-44-39)38-27-30-15-5-6-16-34(30)36-18-8-9-19-37(36)38/h1-27,43,45H
InChIKeyHXXCBJVCHLRNOH-UHFFFAOYSA-N
MW587.73 g/mol
LogP10.84
Rot. Bonds4

About 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline

3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline (PubChem CID 118552619) has the molecular formula C43H29N3 and a molecular weight of 587.73 g/mol. Its IUPAC name is 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline.

Molecular Properties

Compound Name3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline
PubChem CID118552619
Molecular FormulaC43H29N3
Molecular Weight587.73 g/mol
Exact Mass587.24
IUPAC Name3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline
SMILESc1ccc(C2=NC(c3cc(-c4ccccn4)cc(-c4cc5ccccc5c5ccccc45)c3)Nc3ccc4ccccc4c32)cc1
InChIInChI=1S/C43H29N3/c1-2-13-29(14-3-1)42-41-35-17-7-4-12-28(35)21-22-40(41)45-43(46-42)33-25-31(24-32(26-33)39-20-10-11-23-44-39)38-27-30-15-5-6-16-34(30)36-18-8-9-19-37(36)38/h1-27,43,45H
InChIKeyHXXCBJVCHLRNOH-UHFFFAOYSA-N
XLogP10.84
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-anthracen-9-yl-5-(4-pyridin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-1,2-dihydroquinazoline
CID 118552133
3-naphtho[7,6-b][1]benzothiol-7-yl-1-phenyl-3,4-dihydrobenzo[f]quinazoline
CID 155020157
4-(6-phenanthren-9-ylnaphthalen-2-yl)-2,6-dipyridin-2-ylpyridine
CID 166685120
2-benzo[a]anthracen-7-ylpyridine
CID 154825161
9-(3-phenanthren-9-ylphenyl)-10-[3-(1-phenylnaphthalen-2-yl)phenyl]anthracene
CID 59413034
8-[3-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325564
6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 137145017
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
CID 142752631
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
4-[2-(2-phenanthren-9-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 166685007

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline?
The IUPAC name of 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline (CID 118552619) is 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline.
What is the SMILES notation for 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline?
The canonical SMILES for 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline is c1ccc(C2=NC(c3cc(-c4ccccn4)cc(-c4cc5ccccc5c5ccccc45)c3)Nc3ccc4ccccc4c32)cc1.
What is the InChIKey of 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline?
The InChIKey is HXXCBJVCHLRNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3/c1-2-13-29(14-3-1)42-41-35-17-7-4-12-28(35)21-22-40(41)45-43(46-42)33-25-31(24-32(26-33)39-20-10-11-23-44-39)38-27-30-15-5-6-16-34(30)36-18-8-9-19-37(36)38/h1-27,43,45H.
What are the key properties of 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline?
3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline has a molecular weight of 587.73 g/mol, XLogP of 10.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenanthren-9-yl-5-pyridin-2-ylphenyl)-1-phenyl-3,4-dihydrobenzo[f]quinazoline is sourced from PubChem (CID 118552619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).