3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione

C51H31N3O2 — CID 122491465

IUPAC3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(=O)n1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C51H31N3O2/c55-49-40-20-8-13-25-47(40)53(50(56)54(49)33-27-29-48-41(30-33)39-19-7-12-24-46(39)52(48)32-14-2-1-3-15-32)34-26-28-38-37-18-6-11-23-44(37)51(45(38)31-34)42-21-9-4-16-35(42)36-17-5-10-22-43(36)51/h1-31H
InChIKeySITKSVXXMHWTLA-UHFFFAOYSA-N
MW717.83 g/mol
LogP10.58
Rot. Bonds3

About 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione

3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione (PubChem CID 122491465) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione
PubChem CID122491465
Molecular FormulaC51H31N3O2
Molecular Weight717.83 g/mol
Exact Mass717.24
IUPAC Name3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(=O)n1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C51H31N3O2/c55-49-40-20-8-13-25-47(40)53(50(56)54(49)33-27-29-48-41(30-33)39-19-7-12-24-46(39)52(48)32-14-2-1-3-15-32)34-26-28-38-37-18-6-11-23-44(37)51(45(38)31-34)42-21-9-4-16-35(42)36-17-5-10-22-43(36)51/h1-31H
InChIKeySITKSVXXMHWTLA-UHFFFAOYSA-N
XLogP10.58
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)indolo[2,3-b]carbazole
CID 122595613
6-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-1,3-diphenylquinazoline-2,4-dione
CID 122491611
3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione
CID 156568728
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
5,5'-bis(9-phenylcarbazol-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 90337261
2,4-diphenyl-7-(9-phenylcarbazol-3-yl)pyrimido[4,5-c]carbazole-1,3-dione
CID 122491563
2'-(3-phenylcarbazol-9-yl)spiro[2,10-diazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,13,15,17-heptaene-19,9'-fluorene]-9,11-dione
CID 166096625
5'-[9-(4-methylphenyl)carbazol-3-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 167052788
3-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 118449222
9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(9-phenylcarbazol-3-yl)-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 59306636
9-[4-[4-[4-[4-[3-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 134354328
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[10-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-4'-yl]triphenylen-2-yl]carbazole
CID 134440451

Frequently Asked Questions

What is the IUPAC name of 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione?
The IUPAC name of 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione (CID 122491465) is 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione.
What is the SMILES notation for 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione?
The canonical SMILES for 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione is O=c1c2ccccc2n(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(=O)n1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione?
The InChIKey is SITKSVXXMHWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c55-49-40-20-8-13-25-47(40)53(50(56)54(49)33-27-29-48-41(30-33)39-19-7-12-24-46(39)52(48)32-14-2-1-3-15-32)34-26-28-38-37-18-6-11-23-44(37)51(45(38)31-34)42-21-9-4-16-35(42)36-17-5-10-22-43(36)51/h1-31H.
What are the key properties of 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione?
3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione has a molecular weight of 717.83 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-phenylcarbazol-3-yl)-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione is sourced from PubChem (CID 122491465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).