1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

C36H38N2 — CID 139302938

IUPAC1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc(N(C3=CCC(C)(C(C)(C)C)C=C3)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H38N2/c1-28-16-18-31(19-17-28)37(29-12-8-6-9-13-29)32-20-22-33(23-21-32)38(30-14-10-7-11-15-30)34-24-26-36(5,27-25-34)35(2,3)4/h6-26H,27H2,1-5H3
InChIKeyIPMFVEXSQAPGPS-UHFFFAOYSA-N
MW498.71 g/mol
LogP10.50
Rot. Bonds6

About 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 139302938) has the molecular formula C36H38N2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID139302938
Molecular FormulaC36H38N2
Molecular Weight498.71 g/mol
Exact Mass498.30
IUPAC Name1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc(N(C3=CCC(C)(C(C)(C)C)C=C3)c3ccccc3)cc2)cc1
InChIInChI=1S/C36H38N2/c1-28-16-18-31(19-17-28)37(29-12-8-6-9-13-29)32-20-22-33(23-21-32)38(30-14-10-7-11-15-30)34-24-26-36(5,27-25-34)35(2,3)4/h6-26H,27H2,1-5H3
InChIKeyIPMFVEXSQAPGPS-UHFFFAOYSA-N
XLogP10.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
N-[4-[4-(4-methoxy-N-[4-[4-[N-(4-methoxyphenyl)-4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]anilino]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]anilino)phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
CID 163678430
1-N,1-N-bis[4-methyl-4-(N-naphthalen-2-ylanilino)cyclohexa-1,5-dien-1-yl]-4-N-naphthalen-2-yl-4-N-phenylbenzene-1,4-diamine
CID 167227071
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 138636998
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
1-N-methyl-1-N,4-N-bis(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 59431689
1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 58038448

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine (CID 139302938) is 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine is Cc1ccc(N(c2ccccc2)c2ccc(N(C3=CCC(C)(C(C)(C)C)C=C3)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is IPMFVEXSQAPGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2/c1-28-16-18-31(19-17-28)37(29-12-8-6-9-13-29)32-20-22-33(23-21-32)38(30-14-10-7-11-15-30)34-24-26-36(5,27-25-34)35(2,3)4/h6-26H,27H2,1-5H3.
What are the key properties of 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 498.71 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 139302938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).