2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline

C45H32N2O — CID 163484524

IUPAC2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline
SMILESC1=C(C2=CC3=C(CC2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)C=C(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C45H32N2O/c1-2-13-29(14-3-1)44-46-40-23-10-6-19-35(40)43(47-44)32-16-12-15-30(27-32)31-25-26-39-42(28-31)48-41-24-11-9-22-38(41)45(39)36-20-7-4-17-33(36)34-18-5-8-21-37(34)45/h1-11,13-15,17-24,27-28H,12,16,25-26H2
InChIKeyCHLBAXVHRHQBEQ-UHFFFAOYSA-N
MW616.76 g/mol
LogP10.78
Rot. Bonds3

About 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline

2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline (PubChem CID 163484524) has the molecular formula C45H32N2O and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline.

Molecular Properties

Compound Name2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline
PubChem CID163484524
Molecular FormulaC45H32N2O
Molecular Weight616.76 g/mol
Exact Mass616.25
IUPAC Name2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline
SMILESC1=C(C2=CC3=C(CC2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)C=C(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C45H32N2O/c1-2-13-29(14-3-1)44-46-40-23-10-6-19-35(40)43(47-44)32-16-12-15-30(27-32)31-25-26-39-42(28-31)48-41-24-11-9-22-38(41)45(39)36-20-7-4-17-33(36)34-18-5-8-21-37(34)45/h1-11,13-15,17-24,27-28H,12,16,25-26H2
InChIKeyCHLBAXVHRHQBEQ-UHFFFAOYSA-N
XLogP10.78
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)quinazoline
CID 139306700
CID 146184411
CID 146184411
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,3-dien-1-yl]pyrimidine
CID 155443152
4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)quinazoline
CID 139306744
4-phenyl-2-spiro[fluorene-9,9'-xanthene]-1-ylquinazoline
CID 139306525
4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-1-ylquinazoline
CID 139306839
6-[3-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
CID 162694337
6-phenyl-4'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[indeno[1,2-c]quinoline-11,9'-xanthene]
CID 168855212
5'-(2-phenylquinazolin-4-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 168855192
7-[6'-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)quinazoline
CID 155304735
4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine;2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-ylquinazoline;4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4-ylquinazoline
CID 159835450
2-(3-pyridin-2-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4'-ylquinazoline
CID 166914683

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline?
The IUPAC name of 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline (CID 163484524) is 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline.
What is the SMILES notation for 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline?
The canonical SMILES for 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline is C1=C(C2=CC3=C(CC2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)C=C(c2nc(-c3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline?
The InChIKey is CHLBAXVHRHQBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O/c1-2-13-29(14-3-1)44-46-40-23-10-6-19-35(40)43(47-44)32-16-12-15-30(27-32)31-25-26-39-42(28-31)48-41-24-11-9-22-38(41)45(39)36-20-7-4-17-33(36)34-18-5-8-21-37(34)45/h1-11,13-15,17-24,27-28H,12,16,25-26H2.
What are the key properties of 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline?
2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline has a molecular weight of 616.76 g/mol, XLogP of 10.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3-spiro[1,2-dihydroxanthene-9,9'-fluorene]-3-ylcyclohexa-1,3-dien-1-yl)quinazoline is sourced from PubChem (CID 163484524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).