1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine

C76H80Br2N2 — CID 171434162

IUPAC1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N(c2ccc(Br)cc2)c2cc(C3CCCCC3)cc(N(c3ccc(Br)cc3)c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C76H80Br2N2/c1-73(2,3)57-32-24-52(25-33-57)67-20-16-21-68(53-26-34-58(35-27-53)74(4,5)6)71(67)79(63-44-40-61(77)41-45-63)65-48-56(51-18-14-13-15-19-51)49-66(50-65)80(64-46-42-62(78)43-47-64)72-69(54-28-36-59(37-29-54)75(7,8)9)22-17-23-70(72)55-30-38-60(39-31-55)76(10,11)12/h16-17,20-51H,13-15,18-19H2,1-12H3
InChIKeyWBNPCFRCHFPLSX-UHFFFAOYSA-N
MW1181.30 g/mol
LogP24.06
Rot. Bonds11

About 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine

1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine (PubChem CID 171434162) has the molecular formula C76H80Br2N2 and a molecular weight of 1181.30 g/mol. Its IUPAC name is 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine
PubChem CID171434162
Molecular FormulaC76H80Br2N2
Molecular Weight1181.30 g/mol
Exact Mass1178.47
IUPAC Name1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N(c2ccc(Br)cc2)c2cc(C3CCCCC3)cc(N(c3ccc(Br)cc3)c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C76H80Br2N2/c1-73(2,3)57-32-24-52(25-33-57)67-20-16-21-68(53-26-34-58(35-27-53)74(4,5)6)71(67)79(63-44-40-61(77)41-45-63)65-48-56(51-18-14-13-15-19-51)49-66(50-65)80(64-46-42-62(78)43-47-64)72-69(54-28-36-59(37-29-54)75(7,8)9)22-17-23-70(72)55-30-38-60(39-31-55)76(10,11)12/h16-17,20-51H,13-15,18-19H2,1-12H3
InChIKeyWBNPCFRCHFPLSX-UHFFFAOYSA-N
XLogP24.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.30
LogP ≤ 524.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
CID 176873695
1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-5-cyclohexyl-1-N,3-N-bis(3-dibenzofuran-2-ylphenyl)benzene-1,3-diamine
CID 171434244
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
9,9-bis(4-tert-butylphenyl)-N,N-bis(4-cyclohexylphenyl)fluoren-2-amine
CID 166020872
N-(4-tert-butylphenyl)-N-(4-cyclododecylphenyl)-9,9-dimethylfluoren-2-amine
CID 155467214
9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59180638
9,9-bis(4-tert-butylphenyl)-N-(2-phenylphenyl)-N-[4-[2,4,6-tri(cyclooctyl)phenyl]phenyl]fluoren-2-amine
CID 166021023
9,9-bis(4-tert-butylphenyl)-N-(2-phenylphenyl)-N-[4-(2,4,6-tricyclohexylphenyl)phenyl]fluoren-2-amine
CID 166020926
6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine
CID 59793145
2-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]aniline
CID 170289729
N-(4-bromophenyl)-N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142719883

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine (CID 171434162) is 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N(c2ccc(Br)cc2)c2cc(C3CCCCC3)cc(N(c3ccc(Br)cc3)c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine?
The InChIKey is WBNPCFRCHFPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H80Br2N2/c1-73(2,3)57-32-24-52(25-33-57)67-20-16-21-68(53-26-34-58(35-27-53)74(4,5)6)71(67)79(63-44-40-61(77)41-45-63)65-48-56(51-18-14-13-15-19-51)49-66(50-65)80(64-46-42-62(78)43-47-64)72-69(54-28-36-59(37-29-54)75(7,8)9)22-17-23-70(72)55-30-38-60(39-31-55)76(10,11)12/h16-17,20-51H,13-15,18-19H2,1-12H3.
What are the key properties of 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine?
1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine has a molecular weight of 1181.30 g/mol, XLogP of 24.06, 11 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[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine is sourced from PubChem (CID 171434162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).