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

C56H58ClN3S — CID 174266433

IUPAC4-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
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(Nc4ccc(C(C)(C)C)cc4)c3Cl)c3sc4ccccc4c23)cc1
InChIInChI=1S/C56H58ClN3S/c1-36-16-26-42(27-17-36)59(43-28-18-37(2)19-29-43)47-32-33-48(53-51(47)45-14-12-13-15-50(45)61-53)60(44-30-22-39(23-31-44)55(6,7)8)49-35-40(56(9,10)11)34-46(52(49)57)58-41-24-20-38(21-25-41)54(3,4)5/h12-35,58H,1-11H3
InChIKeyPKESRNNSWWTESM-UHFFFAOYSA-N
MW840.62 g/mol
LogP17.90
Rot. Bonds8

About 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

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 (PubChem CID 174266433) has the molecular formula C56H58ClN3S and a molecular weight of 840.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID174266433
Molecular FormulaC56H58ClN3S
Molecular Weight840.62 g/mol
Exact Mass839.40
IUPAC Name4-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
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(Nc4ccc(C(C)(C)C)cc4)c3Cl)c3sc4ccccc4c23)cc1
InChIInChI=1S/C56H58ClN3S/c1-36-16-26-42(27-17-36)59(43-28-18-37(2)19-29-43)47-32-33-48(53-51(47)45-14-12-13-15-50(45)61-53)60(44-30-22-39(23-31-44)55(6,7)8)49-35-40(56(9,10)11)34-46(52(49)57)58-41-24-20-38(21-25-41)54(3,4)5/h12-35,58H,1-11H3
InChIKeyPKESRNNSWWTESM-UHFFFAOYSA-N
XLogP17.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.62
LogP ≤ 517.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine
CID 176885566
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
3-N-(4-tert-butylphenyl)-5-N,5-N-bis(2-methylphenyl)-1-benzothiophene-3,5-diamine
CID 164708667
N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine
CID 168794629
N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine
CID 174265598
5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(4-methylphenyl)-5-N'-[4-(trimethyl-λ4-sulfanyl)phenyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-5',9'-diamine
CID 145003671
4-phenyl-N,N-bis[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 164744420
potassium;N,N-bis(4-tert-butylphenyl)-2,3-dichloro-5-methylaniline;4-tert-butyl-N-(4-tert-butylphenyl)-2-naphthalen-2-ylaniline;3-N-(4-tert-butyl-2-naphthalen-2-ylphenyl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;hydride;methane;vanadium
CID 163954378
3-N-(2-tert-butyl-1-benzothiophen-5-yl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-(4-tert-butylphenyl)phenyl]-2-chloro-5-methylbenzene-1,3-diamine
CID 146478280
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc(Nc4ccc(C(C)(C)C)cc4)c3Cl)c3sc4ccccc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is PKESRNNSWWTESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58ClN3S/c1-36-16-26-42(27-17-36)59(43-28-18-37(2)19-29-43)47-32-33-48(53-51(47)45-14-12-13-15-50(45)61-53)60(44-30-22-39(23-31-44)55(6,7)8)49-35-40(56(9,10)11)34-46(52(49)57)58-41-24-20-38(21-25-41)54(3,4)5/h12-35,58H,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 840.62 g/mol, XLogP of 17.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174266433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).