9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline

C39H25N5 — CID 155364563

IUPAC9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline
SMILESc1ccc(-c2cc(-c3ccc4ccc5c(-c6ccccn6)nc(-c6ccccc6)nc5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H25N5/c1-4-12-27(13-5-1)34-25-35(42-38(41-34)28-14-6-2-7-15-28)30-20-19-26-21-22-31-36(32(26)24-30)43-39(29-16-8-3-9-17-29)44-37(31)33-18-10-11-23-40-33/h1-25H
InChIKeyAMFKVJIHICHZAK-UHFFFAOYSA-N
MW563.66 g/mol
LogP9.30
Rot. Bonds5

About 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline

9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline (PubChem CID 155364563) has the molecular formula C39H25N5 and a molecular weight of 563.66 g/mol. Its IUPAC name is 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline.

Molecular Properties

Compound Name9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline
PubChem CID155364563
Molecular FormulaC39H25N5
Molecular Weight563.66 g/mol
Exact Mass563.21
IUPAC Name9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline
SMILESc1ccc(-c2cc(-c3ccc4ccc5c(-c6ccccn6)nc(-c6ccccc6)nc5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H25N5/c1-4-12-27(13-5-1)34-25-35(42-38(41-34)28-14-6-2-7-15-28)30-20-19-26-21-22-31-36(32(26)24-30)43-39(29-16-8-3-9-17-29)44-37(31)33-18-10-11-23-40-33/h1-25H
InChIKeyAMFKVJIHICHZAK-UHFFFAOYSA-N
XLogP9.30
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline
CID 163701892
2,4-diphenyl-9-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[h]quinazoline
CID 155364604
9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline
CID 147835718
9-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)-2,4-diphenylbenzo[h]quinazoline
CID 155364712
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 134166118
2,4-diphenyl-6-pyridin-2-ylpyrimidine
CID 126746872
4-phenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]benzo[h]quinazoline
CID 118552039
2-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 126730905
2,4-bis(3-pyridin-2-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 122426506
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 130265192
6-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666066
4,6-diphenyl-2-[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 122549117

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline?
The IUPAC name of 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline (CID 155364563) is 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline.
What is the SMILES notation for 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline?
The canonical SMILES for 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline is c1ccc(-c2cc(-c3ccc4ccc5c(-c6ccccn6)nc(-c6ccccc6)nc5c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline?
The InChIKey is AMFKVJIHICHZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5/c1-4-12-27(13-5-1)34-25-35(42-38(41-34)28-14-6-2-7-15-28)30-20-19-26-21-22-31-36(32(26)24-30)43-39(29-16-8-3-9-17-29)44-37(31)33-18-10-11-23-40-33/h1-25H.
What are the key properties of 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline?
9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline has a molecular weight of 563.66 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-4-pyridin-2-ylbenzo[h]quinazoline is sourced from PubChem (CID 155364563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).