3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine

C32H32N2S — CID 164708667

IUPAC3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine
SMILESCc1ccccc1N(c1ccc2scc(Nc3ccc(C(C)(C)C)cc3)c2c1)c1ccccc1C
InChIInChI=1S/C32H32N2S/c1-22-10-6-8-12-29(22)34(30-13-9-7-11-23(30)2)26-18-19-31-27(20-26)28(21-35-31)33-25-16-14-24(15-17-25)32(3,4)5/h6-21,33H,1-5H3
InChIKeyOJXMNMOGDPXVTI-UHFFFAOYSA-N
MW476.69 g/mol
LogP10.03
Rot. Bonds5

About 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine

3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine (PubChem CID 164708667) has the molecular formula C32H32N2S and a molecular weight of 476.69 g/mol. Its IUPAC name is 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine
PubChem CID164708667
Molecular FormulaC32H32N2S
Molecular Weight476.69 g/mol
Exact Mass476.23
IUPAC Name3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine
SMILESCc1ccccc1N(c1ccc2scc(Nc3ccc(C(C)(C)C)cc3)c2c1)c1ccccc1C
InChIInChI=1S/C32H32N2S/c1-22-10-6-8-12-29(22)34(30-13-9-7-11-23(30)2)26-18-19-31-27(20-26)28(21-35-31)33-25-16-14-24(15-17-25)32(3,4)5/h6-21,33H,1-5H3
InChIKeyOJXMNMOGDPXVTI-UHFFFAOYSA-N
XLogP10.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine
CID 176593180
N-tert-butyl-N-(4-tert-butylphenyl)-1-benzothiophen-3-amine
CID 176910613
N-[3,5-bis(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine
CID 171604639
4-N-[5-tert-butyl-3-(4-tert-butylanilino)-2-chlorophenyl]-4-N-(4-tert-butylphenyl)-1-N,1-N-bis(4-methylphenyl)dibenzothiophene-1,4-diamine
CID 174266433
N-(4-tert-butylphenyl)-N,2-dimethylaniline
CID 70891346
N-(4-tert-butylphenyl)-2-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]aniline
CID 91106273
N-(4-tert-butylphenyl)-N-ethyl-2-methylaniline
CID 142467015
17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032698
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
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
14-N,31-N-bis(4-tert-butylphenyl)-14-N,31-N-bis(2-methylphenyl)-12,17,29,34-tetraoxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene-14,31-diamine
CID 134561116

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine?
The IUPAC name of 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine (CID 164708667) is 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine.
What is the SMILES notation for 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine?
The canonical SMILES for 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine is Cc1ccccc1N(c1ccc2scc(Nc3ccc(C(C)(C)C)cc3)c2c1)c1ccccc1C.
What is the InChIKey of 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine?
The InChIKey is OJXMNMOGDPXVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2S/c1-22-10-6-8-12-29(22)34(30-13-9-7-11-23(30)2)26-18-19-31-27(20-26)28(21-35-31)33-25-16-14-24(15-17-25)32(3,4)5/h6-21,33H,1-5H3.
What are the key properties of 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine?
3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine has a molecular weight of 476.69 g/mol, XLogP of 10.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine is sourced from PubChem (CID 164708667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).