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

C68H75ClN2OS — CID 168806276

About 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

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 (PubChem CID 168806276) has the molecular formula C68H75ClN2OS and a molecular weight of 1003.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168806276
• Molecular Formula: C68H75ClN2OS
• Molecular Weight: 1003.88 g/mol
• Exact Mass: 1002.53
• IUPAC Name: 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
• SMILES: Cc1cc(N(c2ccc3c(c2)Oc2ccccc2C3(C)C)c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2csc3ccc(C(C)(C)C)cc23)c1
• InChI: InChI=1S/C68H75ClN2OS/c1-42-35-56(62(69)57(36-42)71(58-41-73-61-32-26-46(38-50(58)61)65(8,9)10)47-27-29-51-54(39-47)67(13,14)34-33-66(51,11)12)70(48-28-30-53-60(40-48)72-59-20-18-17-19-52(59)68(53,15)16)55-31-25-45(64(5,6)7)37-49(55)43-21-23-44(24-22-43)63(2,3)4/h17-32,35-41H,33-34H2,1-16H3
• InChIKey: NYYCPUIYRSJATI-UHFFFAOYSA-N
• XLogP: 21.14
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.88
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(N(c2ccc3c(c2)Oc2ccccc2C3(C)C)c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2csc3ccc(C(C)(C)C)cc23)c1.

What is the InChIKey of 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?

The InChIKey is NYYCPUIYRSJATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H75ClN2OS/c1-42-35-56(62(69)57(36-42)71(58-41-73-61-32-26-46(38-50(58)61)65(8,9)10)47-27-29-51-54(39-47)67(13,14)34-33-66(51,11)12)70(48-28-30-53-60(40-48)72-59-20-18-17-19-52(59)68(53,15)16)55-31-25-45(64(5,6)7)37-49(55)43-21-23-44(24-22-43)63(2,3)4/h17-32,35-41H,33-34H2,1-16H3.

What are the key properties of 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?

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 has a molecular weight of 1003.88 g/mol, XLogP of 21.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168806276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).