2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline

C28H17ClN2 — CID 142505066

IUPAC2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline
SMILESClc1nc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc2n1
InChIInChI=1S/C28H17ClN2/c29-28-30-26-12-6-5-11-24(26)27(31-28)19-15-13-18(14-16-19)25-17-20-7-1-2-8-21(20)22-9-3-4-10-23(22)25/h1-17H
InChIKeyNDNQUGDPUTUHBM-UHFFFAOYSA-N
MW416.91 g/mol
LogP7.92
Rot. Bonds2

About 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline

2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline (PubChem CID 142505066) has the molecular formula C28H17ClN2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline.

Molecular Properties

Compound Name2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline
PubChem CID142505066
Molecular FormulaC28H17ClN2
Molecular Weight416.91 g/mol
Exact Mass416.11
IUPAC Name2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline
SMILESClc1nc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc2n1
InChIInChI=1S/C28H17ClN2/c29-28-30-26-12-6-5-11-24(26)27(31-28)19-15-13-18(14-16-19)25-17-20-7-1-2-8-21(20)22-9-3-4-10-23(22)25/h1-17H
InChIKeyNDNQUGDPUTUHBM-UHFFFAOYSA-N
XLogP7.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4-methylphenyl)quinazoline
CID 3122268
2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline
CID 118545869
9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
2-chloro-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 123546565
2-chloro-4-phenanthren-9-yl-6-phenylpyrimidine
CID 126681895
2-(3-phenanthren-9-ylphenyl)-7-[7-(2-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629226
2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline
CID 134202247
4,6-di(phenanthren-9-yl)-2-(4-phenanthridin-6-ylphenyl)benzo[h]quinoline
CID 89137327
2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole
CID 156561959
9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130392950
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline?
The IUPAC name of 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline (CID 142505066) is 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline.
What is the SMILES notation for 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline?
The canonical SMILES for 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline is Clc1nc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccccc2n1.
What is the InChIKey of 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline?
The InChIKey is NDNQUGDPUTUHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2/c29-28-30-26-12-6-5-11-24(26)27(31-28)19-15-13-18(14-16-19)25-17-20-7-1-2-8-21(20)22-9-3-4-10-23(22)25/h1-17H.
What are the key properties of 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline?
2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline has a molecular weight of 416.91 g/mol, XLogP of 7.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline is sourced from PubChem (CID 142505066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).