4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline

C51H36N2O — CID 155443297

IUPAC4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline
SMILESC1=CCC2Oc3cc(-c4cccc(-c5nc(C6=CC=C(c7ccccc7)CC6)c6ccccc6n5)c4)ccc3C3(C2=C1)c1ccccc1-c1ccccc13
InChIInChI=1S/C51H36N2O/c1-2-13-33(14-3-1)34-25-27-35(28-26-34)49-41-19-6-10-23-46(41)52-50(53-49)38-16-12-15-36(31-38)37-29-30-45-48(32-37)54-47-24-11-9-22-44(47)51(45)42-20-7-4-17-39(42)40-18-5-8-21-43(40)51/h1-23,25,27,29-32,47H,24,26,28H2
InChIKeyPXIPJBSJHGBVLI-UHFFFAOYSA-N
MW692.86 g/mol
LogP12.19
Rot. Bonds4

About 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline

4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline (PubChem CID 155443297) has the molecular formula C51H36N2O and a molecular weight of 692.86 g/mol. Its IUPAC name is 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline.

Molecular Properties

Compound Name4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline
PubChem CID155443297
Molecular FormulaC51H36N2O
Molecular Weight692.86 g/mol
Exact Mass692.28
IUPAC Name4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline
SMILESC1=CCC2Oc3cc(-c4cccc(-c5nc(C6=CC=C(c7ccccc7)CC6)c6ccccc6n5)c4)ccc3C3(C2=C1)c1ccccc1-c1ccccc13
InChIInChI=1S/C51H36N2O/c1-2-13-33(14-3-1)34-25-27-35(28-26-34)49-41-19-6-10-23-46(41)52-50(53-49)38-16-12-15-36(31-38)37-29-30-45-48(32-37)54-47-24-11-9-22-44(47)51(45)42-20-7-4-17-39(42)40-18-5-8-21-43(40)51/h1-23,25,27,29-32,47H,24,26,28H2
InChIKeyPXIPJBSJHGBVLI-UHFFFAOYSA-N
XLogP12.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-[3-(2-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-2-ylphenyl)phenyl]-1,3,5-triazine
CID 146321854
2-phenanthren-2-yl-4-phenyl-6-(2-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine
CID 147483176
4-phenyl-2-[3-[6'-[3-[phenyl-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phosphoryl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]quinazoline
CID 146343003
CID 146184411
CID 146184411
2-[3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)quinazoline
CID 130375099
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421
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-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)quinazoline
CID 139306700
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]quinazoline
CID 130375121
4-[3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)quinazoline
CID 130375125
21-[3-[4-phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
CID 145073807
4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)quinazoline
CID 139306744

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline?
The IUPAC name of 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline (CID 155443297) is 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline.
What is the SMILES notation for 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline?
The canonical SMILES for 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline is C1=CCC2Oc3cc(-c4cccc(-c5nc(C6=CC=C(c7ccccc7)CC6)c6ccccc6n5)c4)ccc3C3(C2=C1)c1ccccc1-c1ccccc13.
What is the InChIKey of 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline?
The InChIKey is PXIPJBSJHGBVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2O/c1-2-13-33(14-3-1)34-25-27-35(28-26-34)49-41-19-6-10-23-46(41)52-50(53-49)38-16-12-15-36(31-38)37-29-30-45-48(32-37)54-47-24-11-9-22-44(47)51(45)42-20-7-4-17-39(42)40-18-5-8-21-43(40)51/h1-23,25,27,29-32,47H,24,26,28H2.
What are the key properties of 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline?
4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline has a molecular weight of 692.86 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylcyclohexa-1,3-dien-1-yl)-2-(3-spiro[5,10a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)quinazoline is sourced from PubChem (CID 155443297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).