N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline

C56H44N2 — CID 155416763

IUPACN-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline
SMILESC1=CC2C(C=CN2c2ccccc2)C(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C5=CCCC=C5)cc4)cc3)cc2-c2ccccc2)=C1
InChIInChI=1S/C56H44N2/c1-5-14-41(15-6-1)43-24-26-44(27-25-43)46-30-34-50(35-31-46)58(49-32-28-45(29-33-49)42-16-7-2-8-17-42)51-36-37-53(55(40-51)47-18-9-3-10-19-47)52-22-13-23-56-54(52)38-39-57(56)48-20-11-4-12-21-48/h2-5,7-40,54,56H,1,6H2
InChIKeyACFYKIXSJNOKBH-UHFFFAOYSA-N
MW744.98 g/mol
LogP14.86
Rot. Bonds9

About N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline

N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline (PubChem CID 155416763) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline
PubChem CID155416763
Molecular FormulaC56H44N2
Molecular Weight744.98 g/mol
Exact Mass744.35
IUPAC NameN-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline
SMILESC1=CC2C(C=CN2c2ccccc2)C(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C5=CCCC=C5)cc4)cc3)cc2-c2ccccc2)=C1
InChIInChI=1S/C56H44N2/c1-5-14-41(15-6-1)43-24-26-44(27-25-43)46-30-34-50(35-31-46)58(49-32-28-45(29-33-49)42-16-7-2-8-17-42)51-36-37-53(55(40-51)47-18-9-3-10-19-47)52-22-13-23-56-54(52)38-39-57(56)48-20-11-4-12-21-48/h2-5,7-40,54,56H,1,6H2
InChIKeyACFYKIXSJNOKBH-UHFFFAOYSA-N
XLogP14.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenyl-N,N-bis[3-phenyl-4-(4-phenylphenyl)phenyl]aniline
CID 166990153
4-[2-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)phenyl]phenyl]-N,3-diphenyl-N-(4-phenylphenyl)aniline
CID 155393010
4-cyclohexa-1,5-dien-1-yl-N-[4-(3-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 175611148
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 170214389
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine
CID 142351598
1-N,3-N-bis(4-tert-butylphenyl)-3-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 123682396
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-phenylphenyl)-3-[9-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]fluoren-9-yl]aniline
CID 145084846
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-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 166958703
N-[3-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 170299190
4-phenyl-N,N,3-tris(4-phenylphenyl)aniline
CID 121477646

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline (CID 155416763) is N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline is C1=CC2C(C=CN2c2ccccc2)C(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(C5=CCCC=C5)cc4)cc3)cc2-c2ccccc2)=C1.
What is the InChIKey of N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline?
The InChIKey is ACFYKIXSJNOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-5-14-41(15-6-1)43-24-26-44(27-25-43)46-30-34-50(35-31-46)58(49-32-28-45(29-33-49)42-16-7-2-8-17-42)51-36-37-53(55(40-51)47-18-9-3-10-19-47)52-22-13-23-56-54(52)38-39-57(56)48-20-11-4-12-21-48/h2-5,7-40,54,56H,1,6H2.
What are the key properties of N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline?
N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline has a molecular weight of 744.98 g/mol, XLogP of 14.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 155416763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).