4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine

C35H32N2 — CID 158470830

IUPAC4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc4c(c3)CC4)cc2)cc1
InChIInChI=1S/C35H32N2/c1-25-4-13-30(14-5-25)36(31-15-6-26(2)7-16-31)33-20-22-34(23-21-33)37(32-17-8-27(3)9-18-32)35-19-12-28-10-11-29(28)24-35/h4-9,12-24H,10-11H2,1-3H3
InChIKeyMUHQUPBBPVSCBP-UHFFFAOYSA-N
MW480.66 g/mol
LogP9.65
Rot. Bonds6

About 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine

4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine (PubChem CID 158470830) has the molecular formula C35H32N2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
PubChem CID158470830
Molecular FormulaC35H32N2
Molecular Weight480.66 g/mol
Exact Mass480.26
IUPAC Name4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc4c(c3)CC4)cc2)cc1
InChIInChI=1S/C35H32N2/c1-25-4-13-30(14-5-25)36(31-15-6-26(2)7-16-31)33-20-22-34(23-21-33)37(32-17-8-27(3)9-18-32)35-19-12-28-10-11-29(28)24-35/h4-9,12-24H,10-11H2,1-3H3
InChIKeyMUHQUPBBPVSCBP-UHFFFAOYSA-N
XLogP9.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 58251007
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 121412737
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
CID 71009597
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 70848334
N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 70936264
N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 58251066
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 122451349
4-N,7-N-bis(3-methylphenyl)-4-N,7-N-bis(4-methylphenyl)-1,2-dihydroacenaphthylene-4,7-diamine
CID 139606577
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
N-[4-[4-[4-[N-(2,3-dihydro-1H-inden-5-yl)-4-ethylanilino]phenyl]phenyl]phenyl]-N-(4-ethylphenyl)-2,3-dihydro-1H-inden-5-amine
CID 59383746
4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58250924

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine (CID 158470830) is 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc4c(c3)CC4)cc2)cc1.
What is the InChIKey of 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is MUHQUPBBPVSCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2/c1-25-4-13-30(14-5-25)36(31-15-6-26(2)7-16-31)33-20-22-34(23-21-33)37(32-17-8-27(3)9-18-32)35-19-12-28-10-11-29(28)24-35/h4-9,12-24H,10-11H2,1-3H3.
What are the key properties of 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine?
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 480.66 g/mol, XLogP of 9.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 158470830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).