4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline

C51H36N2O — CID 155442888

IUPAC4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline
SMILESC1=CCC2C(=C1)NC(c1ccc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc1)=NC2c1ccccc1
InChIInChI=1S/C51H36N2O/c1-2-13-36(14-3-1)48-41-17-6-10-23-46(41)52-50(53-48)37-31-27-34(28-32-37)33-25-29-35(30-26-33)38-18-12-22-45-49(38)54-47-24-11-9-21-44(47)51(45)42-19-7-4-15-39(42)40-16-5-8-20-43(40)51/h1-16,18-32,41,48H,17H2,(H,52,53)
InChIKeyWAYUNZWKOWNRPJ-UHFFFAOYSA-N
MW692.86 g/mol
LogP12.04
Rot. Bonds4

About 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline

4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline (PubChem CID 155442888) has the molecular formula C51H36N2O and a molecular weight of 692.86 g/mol. Its IUPAC name is 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline.

Molecular Properties

Compound Name4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline
PubChem CID155442888
Molecular FormulaC51H36N2O
Molecular Weight692.86 g/mol
Exact Mass692.28
IUPAC Name4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline
SMILESC1=CCC2C(=C1)NC(c1ccc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc1)=NC2c1ccccc1
InChIInChI=1S/C51H36N2O/c1-2-13-36(14-3-1)48-41-17-6-10-23-46(41)52-50(53-48)37-31-27-34(28-32-37)33-25-29-35(30-26-33)38-18-12-22-45-49(38)54-47-24-11-9-21-44(47)51(45)42-19-7-4-15-39(42)40-16-5-8-20-43(40)51/h1-16,18-32,41,48H,17H2,(H,52,53)
InChIKeyWAYUNZWKOWNRPJ-UHFFFAOYSA-N
XLogP12.04
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-dibenzofuran-4-ylphenyl)-6-phenyl-4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 146321898
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
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-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline
CID 163850407
6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine
CID 155443258
4-phenyl-6-(6-phenylcyclohexa-1,3-dien-1-yl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443087
4-phenyl-2-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 146322023
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline?
The IUPAC name of 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline (CID 155442888) is 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline.
What is the SMILES notation for 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline?
The canonical SMILES for 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline is C1=CCC2C(=C1)NC(c1ccc(-c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc1)=NC2c1ccccc1.
What is the InChIKey of 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline?
The InChIKey is WAYUNZWKOWNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2O/c1-2-13-36(14-3-1)48-41-17-6-10-23-46(41)52-50(53-48)37-31-27-34(28-32-37)33-25-29-35(30-26-33)38-18-12-22-45-49(38)54-47-24-11-9-21-44(47)51(45)42-19-7-4-15-39(42)40-16-5-8-20-43(40)51/h1-16,18-32,41,48H,17H2,(H,52,53).
What are the key properties of 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline?
4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline has a molecular weight of 692.86 g/mol, XLogP of 12.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,4,4a,5-tetrahydroquinazoline is sourced from PubChem (CID 155442888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).