4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline

C39H28N2O — CID 166914693

IUPAC4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline
SMILESC1=CC2=C(c3cccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)NC(c3ccccc3)=NC2C=C1
InChIInChI=1S/C39H28N2O/c1-4-15-27(16-5-1)38-40-34-25-12-10-21-30(34)36(41-38)31-22-14-24-33-37(31)42-35-26-13-11-23-32(35)39(33,28-17-6-2-7-18-28)29-19-8-3-9-20-29/h1-26,34H,(H,40,41)
InChIKeyVCYUYLZEXJUZEA-UHFFFAOYSA-N
MW540.67 g/mol
LogP8.43
Rot. Bonds4

About 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline

4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline (PubChem CID 166914693) has the molecular formula C39H28N2O and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline.

Molecular Properties

Compound Name4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline
PubChem CID166914693
Molecular FormulaC39H28N2O
Molecular Weight540.67 g/mol
Exact Mass540.22
IUPAC Name4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline
SMILESC1=CC2=C(c3cccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)NC(c3ccccc3)=NC2C=C1
InChIInChI=1S/C39H28N2O/c1-4-15-27(16-5-1)38-40-34-25-12-10-21-30(34)36(41-38)31-22-14-24-33-37(31)42-35-26-13-11-23-32(35)39(33,28-17-6-2-7-18-28)29-19-8-3-9-20-29/h1-26,34H,(H,40,41)
InChIKeyVCYUYLZEXJUZEA-UHFFFAOYSA-N
XLogP8.43
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline
CID 166914510
4-(9,9-dimethylxanthen-4-yl)-2-(3-pyridin-2-ylphenyl)-3,8a-dihydroquinazoline
CID 166908782
2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline
CID 146355682
2-(9,9-diphenylxanthen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 146388535
4-[3-(9,9-diphenylxanthen-4-yl)-5-phenylphenyl]-9,9-diphenylxanthene
CID 171724084
2-phenyl-4-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 130379549
4-[3-[4-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydroquinazoline
CID 166914687
2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 155443117
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031227
2-(9,9-diphenylxanthen-4-yl)-4-[9-(6-methylcyclohexa-1,3-dien-1-yl)-9-phenylxanthen-4-yl]-6-phenyl-1,3,5-triazine
CID 174297442
4-(9,9-dimethylfluoren-3-yl)-9,9-diphenylxanthene
CID 170018659

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline?
The IUPAC name of 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline (CID 166914693) is 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline.
What is the SMILES notation for 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline?
The canonical SMILES for 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline is C1=CC2=C(c3cccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)NC(c3ccccc3)=NC2C=C1.
What is the InChIKey of 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline?
The InChIKey is VCYUYLZEXJUZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O/c1-4-15-27(16-5-1)38-40-34-25-12-10-21-30(34)36(41-38)31-22-14-24-33-37(31)42-35-26-13-11-23-32(35)39(33,28-17-6-2-7-18-28)29-19-8-3-9-20-29/h1-26,34H,(H,40,41).
What are the key properties of 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline?
4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline has a molecular weight of 540.67 g/mol, XLogP of 8.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline is sourced from PubChem (CID 166914693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).