N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline

C52H38N2 — CID 129311507

IUPACN-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
SMILESC1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(-n3c4ccccc4c4ccc5ccccc5c43)cc2)cc1
InChIInChI=1S/C52H38N2/c1-3-11-37(12-4-1)39-19-28-44(29-20-39)53(45-30-21-40(22-31-45)38-13-5-2-6-14-38)46-32-23-41(24-33-46)42-25-34-47(35-26-42)54-51-18-10-9-17-49(51)50-36-27-43-15-7-8-16-48(43)52(50)54/h1-21,23-36,40H,22H2
InChIKeyKXSGSBDGCUGRPO-UHFFFAOYSA-N
MW690.89 g/mol
LogP14.04
Rot. Bonds7

About N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline

N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline (PubChem CID 129311507) has the molecular formula C52H38N2 and a molecular weight of 690.89 g/mol. Its IUPAC name is N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound NameN-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
PubChem CID129311507
Molecular FormulaC52H38N2
Molecular Weight690.89 g/mol
Exact Mass690.30
IUPAC NameN-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
SMILESC1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(-n3c4ccccc4c4ccc5ccccc5c43)cc2)cc1
InChIInChI=1S/C52H38N2/c1-3-11-37(12-4-1)39-19-28-44(29-20-39)53(45-30-21-40(22-31-45)38-13-5-2-6-14-38)46-32-23-41(24-33-46)42-25-34-47(35-26-42)54-51-18-10-9-17-49(51)50-36-27-43-15-7-8-16-48(43)52(50)54/h1-21,23-36,40H,22H2
InChIKeyKXSGSBDGCUGRPO-UHFFFAOYSA-N
XLogP14.04
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-(4-benzo[a]carbazol-11-ylphenyl)-7-phenyl-N-(4-phenylphenyl)naphthalen-2-amine
CID 167038330
N-(4-benzo[a]carbazol-11-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167038156
N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-triphenylsilylphenyl)aniline
CID 123874223
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
N-(4-naphthalen-2-ylphenyl)-N-phenyl-11-(4-phenylphenyl)benzo[a]carbazol-3-amine
CID 155034335
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
N-cyclohexa-1,3-dien-5-yn-1-yl-N-(4-naphthalen-2-ylphenyl)-11-(4-phenylcyclohexa-1,5-dien-1-yl)benzo[a]carbazol-2-amine
CID 174266586
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
14-phenyl-3-(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 154589079
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 168781863
N,4-diphenyl-N-[4-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-(9-phenylcarbazol-3-yl)phenyl]phenyl]aniline
CID 121311168

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline (CID 129311507) is N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline is C1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(-n3c4ccccc4c4ccc5ccccc5c43)cc2)cc1.
What is the InChIKey of N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is KXSGSBDGCUGRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2/c1-3-11-37(12-4-1)39-19-28-44(29-20-39)53(45-30-21-40(22-31-45)38-13-5-2-6-14-38)46-32-23-41(24-33-46)42-25-34-47(35-26-42)54-51-18-10-9-17-49(51)50-36-27-43-15-7-8-16-48(43)52(50)54/h1-21,23-36,40H,22H2.
What are the key properties of N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 690.89 g/mol, XLogP of 14.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 129311507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).