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

C50H50N2 — CID 123682396

IUPAC1-N,3-N-bis(4-tert-butylphenyl)-3-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C3=CCCC=C3)cc2)c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C50H50N2/c1-49(2,3)41-24-32-45(33-25-41)51(43-28-20-39(21-29-43)37-14-9-7-10-15-37)47-18-13-19-48(36-47)52(46-34-26-42(27-35-46)50(4,5)6)44-30-22-40(23-31-44)38-16-11-8-12-17-38/h7,9-11,13-36H,8,12H2,1-6H3
InChIKeySCDSUTGMHMUPBT-UHFFFAOYSA-N
MW678.96 g/mol
LogP14.62
Rot. Bonds8

About 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

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 (PubChem CID 123682396) has the molecular formula C50H50N2 and a molecular weight of 678.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-N,3-N-bis(4-tert-butylphenyl)-3-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID123682396
Molecular FormulaC50H50N2
Molecular Weight678.96 g/mol
Exact Mass678.40
IUPAC Name1-N,3-N-bis(4-tert-butylphenyl)-3-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C3=CCCC=C3)cc2)c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C50H50N2/c1-49(2,3)41-24-32-45(33-25-41)51(43-28-20-39(21-29-43)37-14-9-7-10-15-37)47-18-13-19-48(36-47)52(46-34-26-42(27-35-46)50(4,5)6)44-30-22-40(23-31-44)38-16-11-8-12-17-38/h7,9-11,13-36H,8,12H2,1-6H3
InChIKeySCDSUTGMHMUPBT-UHFFFAOYSA-N
XLogP14.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
4-[2-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)phenyl]phenyl]-N,3-diphenyl-N-(4-phenylphenyl)aniline
CID 155393010
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenyl-N,N-bis[3-phenyl-4-(4-phenylphenyl)phenyl]aniline
CID 166990153
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-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline
CID 143685243
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
4-cyclohexa-1,5-dien-1-yl-N-[4-(3-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 175611148
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
N-[3-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 170299190
N-[3-(6H-benzo[c]chromen-1-yl)phenyl]-3-cyclohexa-1,5-dien-1-yl-N-(4-phenylphenyl)aniline
CID 170249991
1-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-N,2-N-bis(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 139322169
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(C3=CCCC=C3)cc2)c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is SCDSUTGMHMUPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N2/c1-49(2,3)41-24-32-45(33-25-41)51(43-28-20-39(21-29-43)37-14-9-7-10-15-37)47-18-13-19-48(36-47)52(46-34-26-42(27-35-46)50(4,5)6)44-30-22-40(23-31-44)38-16-11-8-12-17-38/h7,9-11,13-36H,8,12H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 678.96 g/mol, XLogP of 14.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123682396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).