5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine

C52H63ClN2S — CID 155405687

IUPAC5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3cc4cc(C(C)(C)C)ccc4s3)c2Cl)cc1
InChIInChI=1S/C52H63ClN2S/c1-48(2,3)35-16-23-40(24-17-35)54(41-25-18-36(19-26-41)49(4,5)6)43-32-39(52(13,14)15)33-44(47(43)53)55(42-27-20-37(21-28-42)50(7,8)9)46-31-34-30-38(51(10,11)12)22-29-45(34)56-46/h16-33H,1-15H3
InChIKeyIBAHJICUCRQZQA-UHFFFAOYSA-N
MW783.61 g/mol
LogP16.98
Rot. Bonds6

About 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine

5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine (PubChem CID 155405687) has the molecular formula C52H63ClN2S and a molecular weight of 783.61 g/mol. Its IUPAC name is 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine.

Molecular Properties

Compound Name5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
PubChem CID155405687
Molecular FormulaC52H63ClN2S
Molecular Weight783.61 g/mol
Exact Mass782.44
IUPAC Name5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3cc4cc(C(C)(C)C)ccc4s3)c2Cl)cc1
InChIInChI=1S/C52H63ClN2S/c1-48(2,3)35-16-23-40(24-17-35)54(41-25-18-36(19-26-41)49(4,5)6)43-32-39(52(13,14)15)33-44(47(43)53)55(42-27-20-37(21-28-42)50(7,8)9)46-31-34-30-38(51(10,11)12)22-29-45(34)56-46/h16-33H,1-15H3
InChIKeyIBAHJICUCRQZQA-UHFFFAOYSA-N
XLogP16.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.61
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
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-[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,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 162494576
3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
CID 171429946
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-[2-(1-benzofuran-2-yl)-4-tert-butylphenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429935
4-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 143059806
3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464031
2-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438160
2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
CID 170723522

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine?
The IUPAC name of 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine (CID 155405687) is 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine.
What is the SMILES notation for 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine?
The canonical SMILES for 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3cc4cc(C(C)(C)C)ccc4s3)c2Cl)cc1.
What is the InChIKey of 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine?
The InChIKey is IBAHJICUCRQZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63ClN2S/c1-48(2,3)35-16-23-40(24-17-35)54(41-25-18-36(19-26-41)49(4,5)6)43-32-39(52(13,14)15)33-44(47(43)53)55(42-27-20-37(21-28-42)50(7,8)9)46-31-34-30-38(51(10,11)12)22-29-45(34)56-46/h16-33H,1-15H3.
What are the key properties of 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine?
5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine has a molecular weight of 783.61 g/mol, XLogP of 16.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-N-(5-tert-butyl-1-benzothiophen-2-yl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine is sourced from PubChem (CID 155405687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).