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

C55H46Br2N2 — CID 142500694

IUPAC1-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
SMILESBrc1ccc(N(c2cccc(-c3ccc4c(c3)C3CCC4CC3)c2)c2cccc(N(c3ccc(Br)cc3)c3cccc(-c4ccc5c(c4)C4CCC6(C4)CC56)c3)c2)cc1
InChIInChI=1S/C55H46Br2N2/c56-42-16-20-44(21-17-42)58(46-6-1-4-37(28-46)39-14-24-50-35-10-12-36(13-11-35)52(50)30-39)48-8-3-9-49(32-48)59(45-22-18-43(57)19-23-45)47-7-2-5-38(29-47)40-15-25-51-53(31-40)41-26-27-55(33-41)34-54(51)55/h1-9,14-25,28-32,35-36,41,54H,10-13,26-27,33-34H2
InChIKeyMDJPGHLHQSNDNN-UHFFFAOYSA-N
MW894.79 g/mol
LogP16.99
Rot. Bonds8

About 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

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 (PubChem CID 142500694) has the molecular formula C55H46Br2N2 and a molecular weight of 894.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID142500694
Molecular FormulaC55H46Br2N2
Molecular Weight894.79 g/mol
Exact Mass892.20
IUPAC Name1-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
SMILESBrc1ccc(N(c2cccc(-c3ccc4c(c3)C3CCC4CC3)c2)c2cccc(N(c3ccc(Br)cc3)c3cccc(-c4ccc5c(c4)C4CCC6(C4)CC56)c3)c2)cc1
InChIInChI=1S/C55H46Br2N2/c56-42-16-20-44(21-17-42)58(46-6-1-4-37(28-46)39-14-24-50-35-10-12-36(13-11-35)52(50)30-39)48-8-3-9-49(32-48)59(45-22-18-43(57)19-23-45)47-7-2-5-38(29-47)40-15-25-51-53(31-40)41-26-27-55(33-41)34-54(51)55/h1-9,14-25,28-32,35-36,41,54H,10-13,26-27,33-34H2
InChIKeyMDJPGHLHQSNDNN-UHFFFAOYSA-N
XLogP16.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.79
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 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
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
N,N-bis(4-bromophenyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-amine
CID 142500167
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
N,N-bis(4-bromophenyl)-3-[3-(1-methylcyclopentyl)-4-prop-1-en-2-ylphenyl]aniline
CID 142500784
3,5-dibromo-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 121443838
N,N-bis(4-bromophenyl)-3-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)aniline
CID 142500772
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
N-[4-(4-bromophenyl)phenyl]-N,3,5-triphenylaniline
CID 121327890
1-N,1-N,4-N-triphenyl-4-N-[3-[3-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 131863770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc(N(c2cccc(-c3ccc4c(c3)C3CCC4CC3)c2)c2cccc(N(c3ccc(Br)cc3)c3cccc(-c4ccc5c(c4)C4CCC6(C4)CC56)c3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is MDJPGHLHQSNDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46Br2N2/c56-42-16-20-44(21-17-42)58(46-6-1-4-37(28-46)39-14-24-50-35-10-12-36(13-11-35)52(50)30-39)48-8-3-9-49(32-48)59(45-22-18-43(57)19-23-45)47-7-2-5-38(29-47)40-15-25-51-53(31-40)41-26-27-55(33-41)34-54(51)55/h1-9,14-25,28-32,35-36,41,54H,10-13,26-27,33-34H2.
What are the key properties of 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?
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 has a molecular weight of 894.79 g/mol, XLogP of 16.99, 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-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 is sourced from PubChem (CID 142500694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).