N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine

C57H54ClN3S — CID 176813483

About N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine

N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine (PubChem CID 176813483) has the molecular formula C57H54ClN3S and a molecular weight of 848.60 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine
• PubChem CID: 176813483
• Molecular Formula: C57H54ClN3S
• Molecular Weight: 848.60 g/mol
• Exact Mass: 847.37
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine
• SMILES: Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2csc3ccc(-c4ccccc4)cc23)c(Cl)c(N2c3ccccc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)c1
• InChI: InChI=1S/C57H54ClN3S/c1-35-28-48(59(41-24-21-38(22-25-41)55(2,3)4)51-34-62-52-27-20-37(30-44(51)52)36-16-12-11-13-17-36)53(58)49(29-35)60-46-18-14-15-19-47(46)61-45-26-23-39(56(5,6)7)31-42(45)43-32-40(57(8,9)10)33-50(60)54(43)61/h11-34H,1-10H3
• InChIKey: BZFFWSFQSYXBNB-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.60
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine (CID 176813483) is N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2csc3ccc(-c4ccccc4)cc23)c(Cl)c(N2c3ccccc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)c1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine?

The InChIKey is BZFFWSFQSYXBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54ClN3S/c1-35-28-48(59(41-24-21-38(22-25-41)55(2,3)4)51-34-62-52-27-20-37(30-44(51)52)36-16-12-11-13-17-36)53(58)49(29-35)60-46-18-14-15-19-47(46)61-45-26-23-39(56(5,6)7)31-42(45)43-32-40(57(8,9)10)33-50(60)54(43)61/h11-34H,1-10H3.

What are the key properties of N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine?

N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine has a molecular weight of 848.60 g/mol, XLogP of 17.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-chloro-3-(5,10-ditert-butyl-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl)-5-methylphenyl]-5-phenyl-1-benzothiophen-3-amine is sourced from PubChem (CID 176813483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).