1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine

C64H69BrN2S — CID 176786229

IUPAC1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine
SMILESCc1cc(C)cc(-c2cc(C3CCCCC3)ccc2N(c2cccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)c3cc(C(C)(C)C)ccc3Br)c2)c2csc3ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C64H69BrN2S/c1-42-34-43(2)36-48(35-42)55-37-47(44-16-13-12-14-17-44)24-32-58(55)67(60-41-68-61-33-28-50(38-56(60)61)63(6,7)8)54-19-15-18-53(40-54)66(59-39-51(64(9,10)11)27-31-57(59)65)52-29-22-46(23-30-52)45-20-25-49(26-21-45)62(3,4)5/h15,18-41,44H,12-14,16-17H2,1-11H3
InChIKeyRCJBKVJJYREEOA-UHFFFAOYSA-N
MW978.24 g/mol
LogP20.49
Rot. Bonds9

About 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine

1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine (PubChem CID 176786229) has the molecular formula C64H69BrN2S and a molecular weight of 978.24 g/mol. Its IUPAC name is 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine
PubChem CID176786229
Molecular FormulaC64H69BrN2S
Molecular Weight978.24 g/mol
Exact Mass976.44
IUPAC Name1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine
SMILESCc1cc(C)cc(-c2cc(C3CCCCC3)ccc2N(c2cccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)c3cc(C(C)(C)C)ccc3Br)c2)c2csc3ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C64H69BrN2S/c1-42-34-43(2)36-48(35-42)55-37-47(44-16-13-12-14-17-44)24-32-58(55)67(60-41-68-61-33-28-50(38-56(60)61)63(6,7)8)54-19-15-18-53(40-54)66(59-39-51(64(9,10)11)27-31-57(59)65)52-29-22-46(23-30-52)45-20-25-49(26-21-45)62(3,4)5/h15,18-41,44H,12-14,16-17H2,1-11H3
InChIKeyRCJBKVJJYREEOA-UHFFFAOYSA-N
XLogP20.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.24
LogP ≤ 520.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine with MolForge

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Related Compounds

1-N-(2-bromo-4-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-5-methyl-3-N-(2,4,6-trimethylphenyl)benzene-1,3-diamine
CID 176862815
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,3-diamine
CID 176592926
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloro-1-N-(9,9-dimethylxanthen-3-yl)-5-methyl-3-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 168806276
3-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
3-N,3-N-bis[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592900
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N,3-N-bis(4-tert-butylphenyl)-1-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 177085329
6-N,6-N,12-N,12-N-tetrakis(4-tert-butylphenyl)-3,9-dicyclohexylchrysene-6,12-diamine
CID 59793145
1-N-(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2,5-dichloro-3-N-(5-phenyl-1-benzothiophen-3-yl)-1-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 177085319
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
3-N-[3,4-bis(4-tert-butylphenyl)phenyl]-1-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-chlorophenyl)-2-chloro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 176592932
2-N-[3-(4-tert-butyl-N-(5-tert-butyl-1-benzothiophen-3-yl)anilino)-2-chloro-5-methylphenyl]-2-N-(4-tert-butylphenyl)-9-methyl-4-N,4-N-bis(4-methylphenyl)carbazole-2,4-diamine
CID 171448722

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine (CID 176786229) is 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine is Cc1cc(C)cc(-c2cc(C3CCCCC3)ccc2N(c2cccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)c3cc(C(C)(C)C)ccc3Br)c2)c2csc3ccc(C(C)(C)C)cc23)c1.
What is the InChIKey of 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine?
The InChIKey is RCJBKVJJYREEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H69BrN2S/c1-42-34-43(2)36-48(35-42)55-37-47(44-16-13-12-14-17-44)24-32-58(55)67(60-41-68-61-33-28-50(38-56(60)61)63(6,7)8)54-19-15-18-53(40-54)66(59-39-51(64(9,10)11)27-31-57(59)65)52-29-22-46(23-30-52)45-20-25-49(26-21-45)62(3,4)5/h15,18-41,44H,12-14,16-17H2,1-11H3.
What are the key properties of 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine?
1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine has a molecular weight of 978.24 g/mol, XLogP of 20.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-5-tert-butylphenyl)-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-[4-cyclohexyl-2-(3,5-dimethylphenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 176786229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).