N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine

C61H56BN3S — CID 170653191

About N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine

N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine (PubChem CID 170653191) has the molecular formula C61H56BN3S and a molecular weight of 874.02 g/mol. Its IUPAC name is N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine.

Molecular Properties

• Compound Name: N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine
• PubChem CID: 170653191
• Molecular Formula: C61H56BN3S
• Molecular Weight: 874.02 g/mol
• Exact Mass: 873.43
• IUPAC Name: N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cccc1C)c1cc(N(c4ccccc4)c4ccc(-c5cc6ccccc6s5)cc4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C61H56BN3S/c1-39-34-54-58-55(35-39)65(59-40(2)16-15-17-41(59)3)53-38-49(63(46-19-11-10-12-20-46)47-27-22-42(23-28-47)57-36-43-18-13-14-21-56(43)66-57)31-32-50(53)62(58)51-37-45(61(7,8)9)26-33-52(51)64(54)48-29-24-44(25-30-48)60(4,5)6/h10-38H,1-9H3
• InChIKey: HBMUMCBZQZZVRB-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.02
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine?

The IUPAC name of N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine (CID 170653191) is N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine.

What is the SMILES notation for N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine?

The canonical SMILES for N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine is Cc1cc2c3c(c1)N(c1c(C)cccc1C)c1cc(N(c4ccccc4)c4ccc(-c5cc6ccccc6s5)cc4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine?

The InChIKey is HBMUMCBZQZZVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56BN3S/c1-39-34-54-58-55(35-39)65(59-40(2)16-15-17-41(59)3)53-38-49(63(46-19-11-10-12-20-46)47-27-22-42(23-28-47)57-36-43-18-13-14-21-56(43)66-57)31-32-50(53)62(58)51-37-45(61(7,8)9)26-33-52(51)64(54)48-29-24-44(25-30-48)60(4,5)6/h10-38H,1-9H3.

What are the key properties of N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine?

N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine has a molecular weight of 874.02 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-11-methyl-N-phenyl-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-5-amine is sourced from PubChem (CID 170653191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).