4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline

C45H32N2O — CID 166914510

IUPAC4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline
SMILESC1=CC2=C(c3ccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)cc3)NC(c3ccccc3)=NC2C=C1
InChIInChI=1S/C45H32N2O/c1-4-15-33(16-5-1)44-46-39-24-12-10-21-37(39)43(47-44)32-29-27-31(28-30-32)36-22-14-26-41-42(36)45(34-17-6-2-7-18-34,35-19-8-3-9-20-35)38-23-11-13-25-40(38)48-41/h1-30,39H,(H,46,47)
InChIKeyIBKWSCOOCBKMKW-UHFFFAOYSA-N
MW616.76 g/mol
LogP10.10
Rot. Bonds5

About 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline

4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline (PubChem CID 166914510) has the molecular formula C45H32N2O and a molecular weight of 616.76 g/mol. Its IUPAC name is 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline.

Molecular Properties

Compound Name4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline
PubChem CID166914510
Molecular FormulaC45H32N2O
Molecular Weight616.76 g/mol
Exact Mass616.25
IUPAC Name4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline
SMILESC1=CC2=C(c3ccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)cc3)NC(c3ccccc3)=NC2C=C1
InChIInChI=1S/C45H32N2O/c1-4-15-33(16-5-1)44-46-39-24-12-10-21-37(39)43(47-44)32-29-27-31(28-30-32)36-22-14-26-41-42(36)45(34-17-6-2-7-18-34,35-19-8-3-9-20-35)38-23-11-13-25-40(38)48-41/h1-30,39H,(H,46,47)
InChIKeyIBKWSCOOCBKMKW-UHFFFAOYSA-N
XLogP10.10
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline
CID 166914693
2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline
CID 146355682
4-(9,9-dimethylxanthen-4-yl)-2-(3-pyridin-2-ylphenyl)-3,8a-dihydroquinazoline
CID 166908782
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-1'-ylphenyl)-1,3,5-triazine
CID 130379537
2-phenyl-4-(2-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,4-dihydropyrimidine
CID 137389231
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
4-phenyl-N-(4-phenylphenyl)-N-[4-[2-(9-phenylxanthen-9-yl)phenyl]phenyl]aniline
CID 90154272
4-phenyl-6-(2-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,4-dihydropyrimidine
CID 148834800
4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-1'-ylphenyl)pyrimidine
CID 166737824
1-(11,11-diphenylbenzo[a]fluoren-9-yl)-9,9-diphenylxanthene
CID 170029352
3-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163572723
2-phenyl-6-(4-phenylnaphthalen-1-yl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931854

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline?
The IUPAC name of 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline (CID 166914510) is 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline.
What is the SMILES notation for 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline?
The canonical SMILES for 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline is C1=CC2=C(c3ccc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4O5)cc3)NC(c3ccccc3)=NC2C=C1.
What is the InChIKey of 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline?
The InChIKey is IBKWSCOOCBKMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O/c1-4-15-33(16-5-1)44-46-39-24-12-10-21-37(39)43(47-44)32-29-27-31(28-30-32)36-22-14-26-41-42(36)45(34-17-6-2-7-18-34,35-19-8-3-9-20-35)38-23-11-13-25-40(38)48-41/h1-30,39H,(H,46,47).
What are the key properties of 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline?
4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline has a molecular weight of 616.76 g/mol, XLogP of 10.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline is sourced from PubChem (CID 166914510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).