4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline

C47H38N2 — CID 167195066

IUPAC4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline
SMILESCC1C=C(N(c2ccccc2)c2ccc(C3=CC=CCC3)cc2)C=C(c2cccc3c2c2cc4ccccc4cc2n3-c2ccccc2)C1
InChIInChI=1S/C47H38N2/c1-33-28-38(30-42(29-33)48(39-18-7-3-8-19-39)41-26-24-35(25-27-41)34-14-5-2-6-15-34)43-22-13-23-45-47(43)44-31-36-16-11-12-17-37(36)32-46(44)49(45)40-20-9-4-10-21-40/h2-5,7-14,16-27,29-33H,6,15,28H2,1H3
InChIKeyXMHGREGHONIZRM-UHFFFAOYSA-N
MW630.84 g/mol
LogP12.82
Rot. Bonds6

About 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline

4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline (PubChem CID 167195066) has the molecular formula C47H38N2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline
PubChem CID167195066
Molecular FormulaC47H38N2
Molecular Weight630.84 g/mol
Exact Mass630.30
IUPAC Name4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline
SMILESCC1C=C(N(c2ccccc2)c2ccc(C3=CC=CCC3)cc2)C=C(c2cccc3c2c2cc4ccccc4cc2n3-c2ccccc2)C1
InChIInChI=1S/C47H38N2/c1-33-28-38(30-42(29-33)48(39-18-7-3-8-19-39)41-26-24-35(25-27-41)34-14-5-2-6-15-34)43-22-13-23-45-47(43)44-31-36-16-11-12-17-37(36)32-46(44)49(45)40-20-9-4-10-21-40/h2-5,7-14,16-27,29-33H,6,15,28H2,1H3
InChIKeyXMHGREGHONIZRM-UHFFFAOYSA-N
XLogP12.82
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-3-(5-phenylbenzo[b]carbazol-1-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 166659728
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 166847774
3-phenyl-N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 166659718
N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]aniline
CID 166659661
N-[4-(5-cyclohexa-1,3-dien-1-yl-7,9-diphenylcarbazol-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145159851
N-(4-naphthalen-2-ylphenyl)-N-phenyl-3-(5-phenylbenzo[b]carbazol-1-yl)aniline
CID 167196209
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenyl-3-(5-phenylbenzo[b]carbazol-1-yl)aniline
CID 166660112
N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 167195026
N-cyclohexa-1,3-dien-1-yl-N,9-diphenyl-5-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazol-3-amine
CID 144831039
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-cyclohexa-1,3-dien-1-ylphenyl)dibenzothiophen-1-amine
CID 155396631
N-(3-benzo[b]carbazol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 171457249

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline (CID 167195066) is 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline is CC1C=C(N(c2ccccc2)c2ccc(C3=CC=CCC3)cc2)C=C(c2cccc3c2c2cc4ccccc4cc2n3-c2ccccc2)C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline?
The InChIKey is XMHGREGHONIZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2/c1-33-28-38(30-42(29-33)48(39-18-7-3-8-19-39)41-26-24-35(25-27-41)34-14-5-2-6-15-34)43-22-13-23-45-47(43)44-31-36-16-11-12-17-37(36)32-46(44)49(45)40-20-9-4-10-21-40/h2-5,7-14,16-27,29-33H,6,15,28H2,1H3.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline?
4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline has a molecular weight of 630.84 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-N-[3-methyl-5-(5-phenylbenzo[b]carbazol-1-yl)cyclohexa-1,5-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 167195066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).