3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one

C53H38N4O — CID 155120051

IUPAC3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)n(-c4ccccc4)c(=O)n4c6ccccc6nc54)cc3)cc21
InChIInChI=1S/C53H38N4O/c1-53(2)46-18-10-9-17-43(46)44-32-30-42(34-47(44)53)55(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-31-45-50(33-38)56(39-15-7-4-8-16-39)52(58)57-49-20-12-11-19-48(49)54-51(45)57/h3-34H,1-2H3
InChIKeyCQEYWDNUHQUMJE-UHFFFAOYSA-N
MW746.91 g/mol
LogP12.90
Rot. Bonds6

About 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one

3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one (PubChem CID 155120051) has the molecular formula C53H38N4O and a molecular weight of 746.91 g/mol. Its IUPAC name is 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one.

Molecular Properties

Compound Name3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one
PubChem CID155120051
Molecular FormulaC53H38N4O
Molecular Weight746.91 g/mol
Exact Mass746.30
IUPAC Name3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)n(-c4ccccc4)c(=O)n4c6ccccc6nc54)cc3)cc21
InChIInChI=1S/C53H38N4O/c1-53(2)46-18-10-9-17-43(46)44-32-30-42(34-47(44)53)55(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-31-45-50(33-38)56(39-15-7-4-8-16-39)52(58)57-49-20-12-11-19-48(49)54-51(45)57/h3-34H,1-2H3
InChIKeyCQEYWDNUHQUMJE-UHFFFAOYSA-N
XLogP12.90
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9,9-dimethyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 160631276
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]fluoren-2-amine
CID 177287712
N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 139479683
9,9-dimethyl-N-[4-[5-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 155766506
N,N-bis(9,9-dimethylfluoren-3-yl)-9-phenylcarbazol-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)-9-phenylcarbazol-2-amine;N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 159513219
N-(9,9-dimethylfluoren-2-yl)-5-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazol-2-amine
CID 155766482
9,9-dimethyl-7-(9-phenylcarbazol-2-yl)-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 89212864
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 159828144
9,9-dimethyl-N-phenyl-N-[4-[9-(4-phenylquinazolin-2-yl)carbazol-2-yl]phenyl]fluoren-2-amine
CID 164807901
N-(9,9-dimethylfluoren-2-yl)-5-(9-phenylcarbazol-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)benzimidazolo[1,2-a]benzimidazol-2-amine;9,9-dimethyl-N-[4-[5-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;5-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)benzimidazolo[1,2-a]benzimidazol-2-amine
CID 161301508
9,9-dimethyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]fluorene-2,7-diamine
CID 155473648
4-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163439263

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one?
The IUPAC name of 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one (CID 155120051) is 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one.
What is the SMILES notation for 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one?
The canonical SMILES for 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)n(-c4ccccc4)c(=O)n4c6ccccc6nc54)cc3)cc21.
What is the InChIKey of 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one?
The InChIKey is CQEYWDNUHQUMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N4O/c1-53(2)46-18-10-9-17-43(46)44-32-30-42(34-47(44)53)55(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-31-45-50(33-38)56(39-15-7-4-8-16-39)52(58)57-49-20-12-11-19-48(49)54-51(45)57/h3-34H,1-2H3.
What are the key properties of 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one?
3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one has a molecular weight of 746.91 g/mol, XLogP of 12.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-5-phenylbenzimidazolo[1,2-c]quinazolin-6-one is sourced from PubChem (CID 155120051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).