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

C43H36Br2N2 — CID 142500584

IUPAC3-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
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccc4c(c3)C3CCC4C3)cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C43H36Br2N2/c1-28-3-14-36(15-4-28)46(37-16-5-29(2)6-17-37)40-24-33(30-9-22-42-31-7-8-32(23-31)43(42)26-30)25-41(27-40)47(38-18-10-34(44)11-19-38)39-20-12-35(45)13-21-39/h3-6,9-22,24-27,31-32H,7-8,23H2,1-2H3
InChIKeyCIGLMQZTEVYCIP-UHFFFAOYSA-N
MW740.58 g/mol
LogP13.80
Rot. Bonds7

About 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

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 (PubChem CID 142500584) has the molecular formula C43H36Br2N2 and a molecular weight of 740.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID142500584
Molecular FormulaC43H36Br2N2
Molecular Weight740.58 g/mol
Exact Mass738.12
IUPAC Name3-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
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccc4c(c3)C3CCC4C3)cc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C43H36Br2N2/c1-28-3-14-36(15-4-28)46(37-16-5-29(2)6-17-37)40-24-33(30-9-22-42-31-7-8-32(23-31)43(42)26-30)25-41(27-40)47(38-18-10-34(44)11-19-38)39-20-12-35(45)13-21-39/h3-6,9-22,24-27,31-32H,7-8,23H2,1-2H3
InChIKeyCIGLMQZTEVYCIP-UHFFFAOYSA-N
XLogP13.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.58
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

1-N,3-N-bis(4-bromophenyl)-1-N,3-N-bis[3-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)phenyl]benzene-1,3-diamine
CID 142500420
N,N-bis(4-bromophenyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-amine
CID 142500167
1-N,3-N-bis(4-bromophenyl)-3-N-[3-(7-tetracyclo[8.2.1.01,3.04,9]trideca-4(9),5,7-trienyl)phenyl]-1-N-[3-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]benzene-1,3-diamine
CID 142500694
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
N-(4-bromophenyl)-N-[4-[4-(N-(4-bromophenyl)-4-methylanilino)phenyl]cyclohexyl]-4-methylaniline
CID 142951894
4-bromotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;methane
CID 159281045
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
1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-bromophenyl)benzene-1,3,5-triamine
CID 134943535
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenanthrene-2,7-diamine
CID 154593035
3,5-dibromo-N,N-bis(4-methylphenyl)aniline
CID 58544695
N,N-bis(4-methylphenyl)-3,5-bis(3-phenylphenyl)aniline
CID 170047291
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3ccc4c(c3)C3CCC4C3)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-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)benzene-1,3-diamine?
The InChIKey is CIGLMQZTEVYCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36Br2N2/c1-28-3-14-36(15-4-28)46(37-16-5-29(2)6-17-37)40-24-33(30-9-22-42-31-7-8-32(23-31)43(42)26-30)25-41(27-40)47(38-18-10-34(44)11-19-38)39-20-12-35(45)13-21-39/h3-6,9-22,24-27,31-32H,7-8,23H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 740.58 g/mol, XLogP of 13.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)benzene-1,3-diamine is sourced from PubChem (CID 142500584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).