4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline

C45H34N2O — CID 155443032

IUPAC4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline
SMILESC1=CCC2N=C(c3cccc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5C5C=CCCC54)c3)N=C(c3ccccc3)C2=C1
InChIInChI=1S/C45H34N2O/c1-2-13-29(14-3-1)43-35-19-6-10-23-40(35)46-44(47-43)32-16-12-15-30(27-32)31-25-26-42-39(28-31)45(38-22-9-11-24-41(38)48-42)36-20-7-4-17-33(36)34-18-5-8-21-37(34)45/h1-7,9-20,22,24-28,34,37,40H,8,21,23H2
InChIKeyKBMPBXVWRIKLRT-UHFFFAOYSA-N
MW618.78 g/mol
LogP10.36
Rot. Bonds3

About 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline

4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline (PubChem CID 155443032) has the molecular formula C45H34N2O and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline.

Molecular Properties

Compound Name4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline
PubChem CID155443032
Molecular FormulaC45H34N2O
Molecular Weight618.78 g/mol
Exact Mass618.27
IUPAC Name4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline
SMILESC1=CCC2N=C(c3cccc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5C5C=CCCC54)c3)N=C(c3ccccc3)C2=C1
InChIInChI=1S/C45H34N2O/c1-2-13-29(14-3-1)43-35-19-6-10-23-40(35)46-44(47-43)32-16-12-15-30(27-32)31-25-26-42-39(28-31)45(38-22-9-11-24-41(38)48-42)36-20-7-4-17-33(36)34-18-5-8-21-37(34)45/h1-7,9-20,22,24-28,34,37,40H,8,21,23H2
InChIKeyKBMPBXVWRIKLRT-UHFFFAOYSA-N
XLogP10.36
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenanthren-2-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442762
2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
4-[3-(10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,18,20-nonaen-14-yl)phenyl]benzonitrile
CID 144990056
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
2-phenyl-4-pyridin-2-yl-6-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 155443428
9-phenyl-1-(2'-phenylspiro[3,4,8,8a-tetrahydroxanthene-9,9'-xanthene]-4-yl)-1,2,4b,8a-tetrahydrocarbazole
CID 135159187
4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443087
4,6-diphenyl-2-[4-(2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 155442583
4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 130379868
2-dibenzofuran-3-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 155442926
(Z)-1-phenyl-4-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)but-2-ene-1,4-diimine
CID 155442732
4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
CID 146388549

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline?
The IUPAC name of 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline (CID 155443032) is 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline.
What is the SMILES notation for 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline?
The canonical SMILES for 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline is C1=CCC2N=C(c3cccc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5C5C=CCCC54)c3)N=C(c3ccccc3)C2=C1.
What is the InChIKey of 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline?
The InChIKey is KBMPBXVWRIKLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O/c1-2-13-29(14-3-1)43-35-19-6-10-23-40(35)46-44(47-43)32-16-12-15-30(27-32)31-25-26-42-39(28-31)45(38-22-9-11-24-41(38)48-42)36-20-7-4-17-33(36)34-18-5-8-21-37(34)45/h1-7,9-20,22,24-28,34,37,40H,8,21,23H2.
What are the key properties of 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline?
4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline has a molecular weight of 618.78 g/mol, XLogP of 10.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(3-spiro[1,2,4a,9a-tetrahydrofluorene-9,9'-xanthene]-2'-ylphenyl)-8,8a-dihydroquinazoline is sourced from PubChem (CID 155443032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).