5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

C58H47N3 — CID 66837991

IUPAC5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4C3C=CC=CC3)cc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2)cc1
InChIInChI=1S/C58H47N3/c1-40-27-30-46(31-28-40)59(43-17-7-4-8-18-43)48-35-42(41-29-34-57-53(37-41)52-24-14-16-26-56(52)61(57)45-21-11-6-12-22-45)36-49(38-48)60(44-19-9-5-10-20-44)47-32-33-51-50-23-13-15-25-54(50)58(2,3)55(51)39-47/h4-21,23-39,45H,22H2,1-3H3
InChIKeyXXYZLRVFJBWEBY-UHFFFAOYSA-N
MW786.04 g/mol
LogP16.07
Rot. Bonds8

About 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 66837991) has the molecular formula C58H47N3 and a molecular weight of 786.04 g/mol. Its IUPAC name is 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID66837991
Molecular FormulaC58H47N3
Molecular Weight786.04 g/mol
Exact Mass785.38
IUPAC Name5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4C3C=CC=CC3)cc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2)cc1
InChIInChI=1S/C58H47N3/c1-40-27-30-46(31-28-40)59(43-17-7-4-8-18-43)48-35-42(41-29-34-57-53(37-41)52-24-14-16-26-56(52)61(57)45-21-11-6-12-22-45)36-49(38-48)60(44-19-9-5-10-20-44)47-32-33-51-50-23-13-15-25-54(50)58(2,3)55(51)39-47/h4-21,23-39,45H,22H2,1-3H3
InChIKeyXXYZLRVFJBWEBY-UHFFFAOYSA-N
XLogP16.07
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.04
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

N-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)fluoren-2-amine
CID 146509977
1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-5-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 87174605
1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
CID 87174603
3-N-cyclohexa-2,4-dien-1-yl-3-N-dibenzofuran-3-yl-1-N-(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 163696412
1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-phenylphenyl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine;1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine;1-N,3-N-bis(4-fluorophenyl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine;1-N,3-N-bis(4-methylphenyl)-1-N,3-N-diphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine;1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
CID 158166939
3-N-(9,9-dimethylfluoren-2-yl)-5-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-1-N-naphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 87174589
9-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 134416567
3,5-bis(9,9-dimethylfluoren-2-yl)-N-(4-methylphenyl)-N-phenylaniline
CID 58389731
3,5-bis(9,9-dimethylfluoren-2-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 70808663
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
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(3-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine
CID 159095793
N-(9,9-dimethylfluoren-2-yl)-9-[2-[3-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)carbazol-9-yl]cyclohexyl]-N-phenylcarbazol-3-amine
CID 163700429

Frequently Asked Questions

What is the IUPAC name of 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 66837991) is 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is Cc1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3n4C3C=CC=CC3)cc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2)cc1.
What is the InChIKey of 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is XXYZLRVFJBWEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47N3/c1-40-27-30-46(31-28-40)59(43-17-7-4-8-18-43)48-35-42(41-29-34-57-53(37-41)52-24-14-16-26-56(52)61(57)45-21-11-6-12-22-45)36-49(38-48)60(44-19-9-5-10-20-44)47-32-33-51-50-23-13-15-25-54(50)58(2,3)55(51)39-47/h4-21,23-39,45H,22H2,1-3H3.
What are the key properties of 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 786.04 g/mol, XLogP of 16.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 66837991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).