4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline

C34H24N4 — CID 126706834

IUPAC4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline
SMILESC1=CCC(c2nc(-c3ccccc3)nc3c2ccc2nc(-c4ccccc4)nc(-c4ccccc4)c23)C=C1
InChIInChI=1S/C34H24N4/c1-5-13-23(14-6-1)30-27-21-22-28-29(32(27)38-34(36-30)26-19-11-4-12-20-26)31(24-15-7-2-8-16-24)37-33(35-28)25-17-9-3-10-18-25/h1-13,15-23H,14H2
InChIKeyVCFBIIZGZUCNHR-UHFFFAOYSA-N
MW488.59 g/mol
LogP8.17
Rot. Bonds4

About 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline

4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline (PubChem CID 126706834) has the molecular formula C34H24N4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline
PubChem CID126706834
Molecular FormulaC34H24N4
Molecular Weight488.59 g/mol
Exact Mass488.20
IUPAC Name4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline
SMILESC1=CCC(c2nc(-c3ccccc3)nc3c2ccc2nc(-c4ccccc4)nc(-c4ccccc4)c23)C=C1
InChIInChI=1S/C34H24N4/c1-5-13-23(14-6-1)30-27-21-22-28-29(32(27)38-34(36-30)26-19-11-4-12-20-26)31(24-15-7-2-8-16-24)37-33(35-28)25-17-9-3-10-18-25/h1-13,15-23H,14H2
InChIKeyVCFBIIZGZUCNHR-UHFFFAOYSA-N
XLogP8.17
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8,10-diphenyl-2,4-bis(4-phenylphenyl)pyrimido[4,5-f]quinazoline;8-naphthalen-1-yl-2,4,10-triphenylpyrimido[4,5-f]quinazoline;2,4,8,10-tetraphenylpyrimido[4,5-f]quinazoline;4,8,10-triphenyl-2-(4-phenylphenyl)pyrimido[4,5-f]quinazoline
CID 159226043
2-cyclohexa-2,4-dien-1-yl-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 163634833
4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine
CID 155140914
2,4,5-triphenylquinazoline
CID 23079071
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475328
5-methyl-2,4-diphenylquinazoline
CID 126746855
1-[4-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenylbenzo[f]quinazoline
CID 118529244
2,4-diphenyl-5-propan-2-ylquinazoline
CID 163638008
2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430340
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(2-dibenzofuran-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170009511
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline (CID 126706834) is 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline is C1=CCC(c2nc(-c3ccccc3)nc3c2ccc2nc(-c4ccccc4)nc(-c4ccccc4)c23)C=C1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline?
The InChIKey is VCFBIIZGZUCNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4/c1-5-13-23(14-6-1)30-27-21-22-28-29(32(27)38-34(36-30)26-19-11-4-12-20-26)31(24-15-7-2-8-16-24)37-33(35-28)25-17-9-3-10-18-25/h1-13,15-23H,14H2.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline?
4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline has a molecular weight of 488.59 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-2,8,10-triphenylpyrimido[4,5-f]quinazoline is sourced from PubChem (CID 126706834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).