N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine

C55H44N2 — CID 139339398

IUPACN-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine
SMILESCC1(C)C=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3-c3ccc(-n4c5ccccc5c5ccc6ccccc6c54)cc3)cc2)=CCC1
InChIInChI=1S/C55H44N2/c1-55(2)37-12-16-44(36-38-55)56(45-29-22-40(23-30-45)39-13-4-3-5-14-39)46-31-24-42(25-32-46)48-17-8-9-18-49(48)43-26-33-47(34-27-43)57-53-21-11-10-20-51(53)52-35-28-41-15-6-7-19-50(41)54(52)57/h3-11,13-36,38H,12,37H2,1-2H3
InChIKeyWHOXPWGDYFPZTF-UHFFFAOYSA-N
MW732.97 g/mol
LogP15.34
Rot. Bonds7

About N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine

N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine (PubChem CID 139339398) has the molecular formula C55H44N2 and a molecular weight of 732.97 g/mol. Its IUPAC name is N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine.

Molecular Properties

Compound NameN-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine
PubChem CID139339398
Molecular FormulaC55H44N2
Molecular Weight732.97 g/mol
Exact Mass732.35
IUPAC NameN-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine
SMILESCC1(C)C=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3-c3ccc(-n4c5ccccc5c5ccc6ccccc6c54)cc3)cc2)=CCC1
InChIInChI=1S/C55H44N2/c1-55(2)37-12-16-44(36-38-55)56(45-29-22-40(23-30-45)39-13-4-3-5-14-39)46-31-24-42(25-32-46)48-17-8-9-18-49(48)43-26-33-47(34-27-43)57-53-21-11-10-20-51(53)52-35-28-41-15-6-7-19-50(41)54(52)57/h3-11,13-36,38H,12,37H2,1-2H3
InChIKeyWHOXPWGDYFPZTF-UHFFFAOYSA-N
XLogP15.34
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 129311507
N-(4-benzo[a]carbazol-11-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167038156
4-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-N,N-diphenylaniline;N-[4-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(5,8-diphenylbenzo[a]carbazol-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 161328307
N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline
CID 154589094
3-(4-benzo[a]carbazol-11-ylphenyl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;3-(4-carbazol-9-ylphenyl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-[3-(2-phenylphenyl)phenyl]phenyl]aniline
CID 162113105
4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168782134
N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-triphenylsilylphenyl)aniline
CID 123874223
N-(4-benzo[a]carbazol-11-ylphenyl)-7-phenyl-N-(4-phenylphenyl)naphthalen-2-amine
CID 167038330
4-(4-benzo[a]carbazol-11-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-N-phenylaniline;4-(4-benzo[a]carbazol-11-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;4-phenyl-N-[4-[4-(5-phenylbenzo[a]carbazol-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline;N-phenyl-N-[4-[4-(5-phenylbenzo[a]carbazol-11-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 161282085
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 168781710
3,24-bis(4-phenylphenyl)-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 146253558
7-(4-benzo[a]carbazol-11-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170363156

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine?
The IUPAC name of N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine (CID 139339398) is N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine.
What is the SMILES notation for N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine?
The canonical SMILES for N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine is CC1(C)C=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3-c3ccc(-n4c5ccccc5c5ccc6ccccc6c54)cc3)cc2)=CCC1.
What is the InChIKey of N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine?
The InChIKey is WHOXPWGDYFPZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2/c1-55(2)37-12-16-44(36-38-55)56(45-29-22-40(23-30-45)39-13-4-3-5-14-39)46-31-24-42(25-32-46)48-17-8-9-18-49(48)43-26-33-47(34-27-43)57-53-21-11-10-20-51(53)52-35-28-41-15-6-7-19-50(41)54(52)57/h3-11,13-36,38H,12,37H2,1-2H3.
What are the key properties of N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine?
N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine has a molecular weight of 732.97 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-5,5-dimethyl-N-(4-phenylphenyl)cyclohepta-1,6-dien-1-amine is sourced from PubChem (CID 139339398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).