2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline

C18H11ClN2 — CID 122524424

IUPAC2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccccc3)nc(Cl)nc12
InChIInChI=1S/C18H11ClN2/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18/h1-11H/i4D,5D,6D,9D,10D,11D
InChIKeyHGPVPXXVBLDHPA-VVMJSCDLSA-N
MW296.79 g/mol
LogP5.10
Rot. Bonds1

About 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline

2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline (PubChem CID 122524424) has the molecular formula C18H11ClN2 and a molecular weight of 296.79 g/mol. Its IUPAC name is 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline.

Molecular Properties

Compound Name2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline
PubChem CID122524424
Molecular FormulaC18H11ClN2
Molecular Weight296.79 g/mol
Exact Mass296.10
IUPAC Name2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccccc3)nc(Cl)nc12
InChIInChI=1S/C18H11ClN2/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18/h1-11H/i4D,5D,6D,9D,10D,11D
InChIKeyHGPVPXXVBLDHPA-VVMJSCDLSA-N
XLogP5.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.79
LogP ≤ 55.10
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-5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazoline
CID 122524422
CID 157394678
CID 157394678
2,6-dichloro-4,8-diphenylpyrimido[5,4-d]pyrimidine
CID 88869157
2-chloro-4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]quinazoline
CID 118545869
2-chloro-5-phenoxy-4,6-diphenylpyrimidine
CID 13327262
2-chloro-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 171417700
2-chloro-5,6,7,8-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)quinazoline
CID 168832653
2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 167454968
2-[9-[5,6,7,8,9,10-hexadeuterio-4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-4-yl]-5-phenylbenzo[b]carbazole
CID 122524413
2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 126755474
2-chloro-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171731271
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenylanthracene
CID 153473515

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline?
The IUPAC name of 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline (CID 122524424) is 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline.
What is the SMILES notation for 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline?
The canonical SMILES for 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccccc3)nc(Cl)nc12.
What is the InChIKey of 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline?
The InChIKey is HGPVPXXVBLDHPA-VVMJSCDLSA-N. The full InChI is InChI=1S/C18H11ClN2/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18/h1-11H/i4D,5D,6D,9D,10D,11D.
What are the key properties of 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline?
2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline has a molecular weight of 296.79 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7,8,9,10-hexadeuterio-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 122524424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).