3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine

C45H43Br2N3 — CID 142500563

IUPAC3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccc4c(c3)C(C)(C)N(C)C4(C)C)cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C45H43Br2N3/c1-30-8-17-36(18-9-30)49(37-19-10-31(2)11-20-37)40-26-33(32-12-25-42-43(28-32)45(5,6)48(7)44(42,3)4)27-41(29-40)50(38-21-13-34(46)14-22-38)39-23-15-35(47)16-24-39/h8-29H,1-7H3
InChIKeyNMAHTVJGGKLTRX-UHFFFAOYSA-N
MW785.67 g/mol
LogP13.85
Rot. Bonds7

About 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine

3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine (PubChem CID 142500563) has the molecular formula C45H43Br2N3 and a molecular weight of 785.67 g/mol. Its IUPAC name is 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine
PubChem CID142500563
Molecular FormulaC45H43Br2N3
Molecular Weight785.67 g/mol
Exact Mass783.18
IUPAC Name3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccc4c(c3)C(C)(C)N(C)C4(C)C)cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C45H43Br2N3/c1-30-8-17-36(18-9-30)49(37-19-10-31(2)11-20-37)40-26-33(32-12-25-42-43(28-32)45(5,6)48(7)44(42,3)4)27-41(29-40)50(38-21-13-34(46)14-22-38)39-23-15-35(47)16-24-39/h8-29H,1-7H3
InChIKeyNMAHTVJGGKLTRX-UHFFFAOYSA-N
XLogP13.85
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.67
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,3,3-tetrafluoro-2-benzofuran-5-yl)benzene-1,3-diamine
CID 142500441
N,N-bis(4-bromophenyl)-10-(1,1,2,3,3-pentamethylisoindol-5-yl)anthracen-9-amine
CID 142500207
5-[7-[3,5-bis(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9,9-dimethylfluoren-2-yl]-1-N,1-N,3-N,3-N-tetrakis(4-methylphenyl)benzene-1,3-diamine
CID 59510924
3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)benzene-1,3-diamine
CID 142500584
1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine
CID 134943535
N,N-bis(4-bromophenyl)-3-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)aniline
CID 142500772
3,5-dibromo-N,N-bis(4-methylphenyl)aniline
CID 58544695
N,N-bis(4-bromophenyl)-3-carbazol-9-yl-5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)aniline
CID 149451842
3,5-bis(9,9-dimethylfluoren-2-yl)-N-(4-methylphenyl)-N-phenylaniline
CID 58389731
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
N-[4-(4-bromophenyl)phenyl]-N,3,5-triphenylaniline
CID 121327890
N,N-bis(4-methylphenyl)-3,5-bis(3-phenylphenyl)aniline
CID 170047291

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine (CID 142500563) is 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccc4c(c3)C(C)(C)N(C)C4(C)C)cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine?
The InChIKey is NMAHTVJGGKLTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43Br2N3/c1-30-8-17-36(18-9-30)49(37-19-10-31(2)11-20-37)40-26-33(32-12-25-42-43(28-32)45(5,6)48(7)44(42,3)4)27-41(29-40)50(38-21-13-34(46)14-22-38)39-23-15-35(47)16-24-39/h8-29H,1-7H3.
What are the key properties of 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine?
3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine has a molecular weight of 785.67 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,2,3,3-pentamethylisoindol-5-yl)benzene-1,3-diamine is sourced from PubChem (CID 142500563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).