14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine

C84H79BN4S — CID 170536564

About 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine

14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine (PubChem CID 170536564) has the molecular formula C84H79BN4S and a molecular weight of 1187.46 g/mol. Its IUPAC name is 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine.

Molecular Properties

• Compound Name: 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine
• PubChem CID: 170536564
• Molecular Formula: C84H79BN4S
• Molecular Weight: 1187.46 g/mol
• Exact Mass: 1186.61
• IUPAC Name: 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccccc2-c2cc5ccccc5s2)c2ccc(C(C)(C)C)cc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C84H79BN4S/c1-81(2,3)58-36-42-64(43-37-58)87(65-44-38-59(39-45-65)82(4,5)6)67-54-76-80-77(55-67)89(73-48-40-60(83(7,8)9)51-69(73)56-26-16-13-17-27-56)75-53-66(86(62-29-18-14-19-30-62)63-31-20-15-21-32-63)46-47-70(75)85(80)71-52-61(84(10,11)12)41-49-74(71)88(76)72-34-24-23-33-68(72)79-50-57-28-22-25-35-78(57)90-79/h13-55H,1-12H3
• InChIKey: COEQGFIWYPMBHL-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.46
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine?

The IUPAC name of 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine (CID 170536564) is 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine.

What is the SMILES notation for 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine?

The canonical SMILES for 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccccc2-c2cc5ccccc5s2)c2ccc(C(C)(C)C)cc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine?

The InChIKey is COEQGFIWYPMBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H79BN4S/c1-81(2,3)58-36-42-64(43-37-58)87(65-44-38-59(39-45-65)82(4,5)6)67-54-76-80-77(55-67)89(73-48-40-60(83(7,8)9)51-69(73)56-26-16-13-17-27-56)75-53-66(86(62-29-18-14-19-30-62)63-31-20-15-21-32-63)46-47-70(75)85(80)71-52-61(84(10,11)12)41-49-74(71)88(76)72-34-24-23-33-68(72)79-50-57-28-22-25-35-78(57)90-79/h13-55H,1-12H3.

What are the key properties of 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine?

14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine has a molecular weight of 1187.46 g/mol, XLogP of 22.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-11-N,11-N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5-N,5-N-diphenyl-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-nonaene-5,11-diamine is sourced from PubChem (CID 170536564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).