2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline

C26H17ClN2 — CID 118545869

IUPAC2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4nc(Cl)nc5ccccc45)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C26H17ClN2/c27-26-28-24-9-5-4-8-23(24)25(29-26)22-16-14-21(15-17-22)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-17H/i1D,2D,3D,6D,7D
InChIKeyOQRZLPVTTWECIP-FSTBWYLISA-N
MW397.92 g/mol
LogP7.28
Rot. Bonds3

About 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline

2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline (PubChem CID 118545869) has the molecular formula C26H17ClN2 and a molecular weight of 397.92 g/mol. Its IUPAC name is 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline.

Molecular Properties

Compound Name2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline
PubChem CID118545869
Molecular FormulaC26H17ClN2
Molecular Weight397.92 g/mol
Exact Mass397.14
IUPAC Name2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4nc(Cl)nc5ccccc45)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C26H17ClN2/c27-26-28-24-9-5-4-8-23(24)25(29-26)22-16-14-21(15-17-22)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-17H/i1D,2D,3D,6D,7D
InChIKeyOQRZLPVTTWECIP-FSTBWYLISA-N
XLogP7.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.92
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(4-methylphenyl)quinazoline
CID 3122268
2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline
CID 168832653
2-chloro-4-(4-phenanthren-9-ylphenyl)quinazoline
CID 142505066
2-chloro-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline
CID 122524422
2-(2-chloroquinazolin-4-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazole
CID 139327726
2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 126755474
2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline
CID 122524424
2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline
CID 134202247
2-chloro-4-naphthalen-2-yl-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 171731211
2-chloro-4-naphthalen-1-ylphenanthro[9,10-d]pyrimidine;2-chloro-4-(4-naphthalen-2-ylphenyl)phenanthro[9,10-d]pyrimidine;2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)phenanthro[9,10-d]pyrimidine;2-chloro-4-phenylphenanthro[9,10-d]pyrimidine;2-chloro-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine
CID 159110726
2-iodo-4-(4-phenylphenyl)quinazoline
CID 134286122
2-chloro-4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 176627431

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline?
The IUPAC name of 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline (CID 118545869) is 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline.
What is the SMILES notation for 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline?
The canonical SMILES for 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline is [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4nc(Cl)nc5ccccc45)cc3)cc2)c([2H])c1[2H].
What is the InChIKey of 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline?
The InChIKey is OQRZLPVTTWECIP-FSTBWYLISA-N. The full InChI is InChI=1S/C26H17ClN2/c27-26-28-24-9-5-4-8-23(24)25(29-26)22-16-14-21(15-17-22)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-17H/i1D,2D,3D,6D,7D.
What are the key properties of 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline?
2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline has a molecular weight of 397.92 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline is sourced from PubChem (CID 118545869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).