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

C55H49ClN2S2 — CID 171429939

IUPAC3-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(-c3csc4ccccc34)c2)c2cccc(-c3csc4ccccc34)c2)c1
InChIInChI=1S/C55H49ClN2S2/c1-36-30-49(57(41-26-22-39(23-27-41)54(2,3)4)42-28-24-40(25-29-42)55(5,6)7)53(56)50(31-36)58(43-16-12-14-37(32-43)47-34-59-51-20-10-8-18-45(47)51)44-17-13-15-38(33-44)48-35-60-52-21-11-9-19-46(48)52/h8-35H,1-7H3
InChIKeyZCBBCFKLLRPVFX-UHFFFAOYSA-N
MW837.60 g/mol
LogP17.95
Rot. Bonds8

About 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

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 (PubChem CID 171429939) has the molecular formula C55H49ClN2S2 and a molecular weight of 837.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID171429939
Molecular FormulaC55H49ClN2S2
Molecular Weight837.60 g/mol
Exact Mass836.30
IUPAC Name3-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(-c3csc4ccccc34)c2)c2cccc(-c3csc4ccccc34)c2)c1
InChIInChI=1S/C55H49ClN2S2/c1-36-30-49(57(41-26-22-39(23-27-41)54(2,3)4)42-28-24-40(25-29-42)55(5,6)7)53(56)50(31-36)58(43-16-12-14-37(32-43)47-34-59-51-20-10-8-18-45(47)51)44-17-13-15-38(33-44)48-35-60-52-21-11-9-19-46(48)52/h8-35H,1-7H3
InChIKeyZCBBCFKLLRPVFX-UHFFFAOYSA-N
XLogP17.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.60
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
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
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
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-(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
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
1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
CID 162423416
2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 171467085
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,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc(-c3csc4ccccc34)c2)c2cccc(-c3csc4ccccc34)c2)c1.
What is the InChIKey of 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?
The InChIKey is ZCBBCFKLLRPVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49ClN2S2/c1-36-30-49(57(41-26-22-39(23-27-41)54(2,3)4)42-28-24-40(25-29-42)55(5,6)7)53(56)50(31-36)58(43-16-12-14-37(32-43)47-34-59-51-20-10-8-18-45(47)51)44-17-13-15-38(33-44)48-35-60-52-21-11-9-19-46(48)52/h8-35H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 837.60 g/mol, XLogP of 17.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171429939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).