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

C62H75BrN2S — CID 176862815

IUPAC1-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2Br)c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2c(C)cc(C)cc2C)c2csc3ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C62H75BrN2S/c1-38-26-40(3)57(41(4)27-38)65(55-37-66-56-25-22-44(34-51(55)56)59(8,9)10)49-29-39(2)28-48(36-49)64(54-24-21-45(35-52(54)63)60(11,12)13)53-23-20-43(58(5,6)7)33-50(53)42-30-46(61(14,15)16)32-47(31-42)62(17,18)19/h20-37H,1-19H3
InChIKeyIAESIXSZFSTLST-UHFFFAOYSA-N
MW960.27 g/mol
LogP19.99
Rot. Bonds7

About 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

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 (PubChem CID 176862815) has the molecular formula C62H75BrN2S and a molecular weight of 960.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID176862815
Molecular FormulaC62H75BrN2S
Molecular Weight960.27 g/mol
Exact Mass958.48
IUPAC Name1-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2Br)c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2c(C)cc(C)cc2C)c2csc3ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C62H75BrN2S/c1-38-26-40(3)57(41(4)27-38)65(55-37-66-56-25-22-44(34-51(55)56)59(8,9)10)49-29-39(2)28-48(36-49)64(54-24-21-45(35-52(54)63)60(11,12)13)53-23-20-43(58(5,6)7)33-50(53)42-30-46(61(14,15)16)32-47(31-42)62(17,18)19/h20-37H,1-19H3
InChIKeyIAESIXSZFSTLST-UHFFFAOYSA-N
XLogP19.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.27
LogP ≤ 519.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-5-methyl-3-N-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-1-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzene-1,3-diamine
CID 167384376
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
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
2-bromo-N-(2-bromo-4-tert-butylphenyl)-5-tert-butyl-N-(4-chlorophenyl)-3-methylaniline
CID 170723459
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,3-N-bis(4-tert-butylphenyl)-1-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 177085329
N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
CID 71105866
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine
CID 59372209
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CID 170250157
N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine
CID 176813483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(c2ccc(C(C)(C)C)cc2Br)c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(N(c2c(C)cc(C)cc2C)c2csc3ccc(C(C)(C)C)cc23)c1.
What is the InChIKey of 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?
The InChIKey is IAESIXSZFSTLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H75BrN2S/c1-38-26-40(3)57(41(4)27-38)65(55-37-66-56-25-22-44(34-51(55)56)59(8,9)10)49-29-39(2)28-48(36-49)64(54-24-21-45(35-52(54)63)60(11,12)13)53-23-20-43(58(5,6)7)33-50(53)42-30-46(61(14,15)16)32-47(31-42)62(17,18)19/h20-37H,1-19H3.
What are the key properties of 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?
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 has a molecular weight of 960.27 g/mol, XLogP of 19.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176862815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).