11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine

C78H68BN3S — CID 176635138

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine (PubChem CID 176635138) has the molecular formula C78H68BN3S and a molecular weight of 1090.30 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine
• PubChem CID: 176635138
• Molecular Formula: C78H68BN3S
• Molecular Weight: 1090.30 g/mol
• Exact Mass: 1089.52
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cc(C(C)(C)C)cc(c42)N3c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1
• InChI: InChI=1S/C78H68BN3S/c1-76(2,3)56-32-40-59(41-33-56)80(60-42-34-57(35-43-60)77(4,5)6)63-44-46-69-67(50-63)79-66-47-55(52-21-14-11-15-22-52)31-45-68(66)81(61-36-27-53(28-37-61)51-19-12-10-13-20-51)70-48-58(78(7,8)9)49-71(75(70)79)82(69)62-38-29-54(30-39-62)64-24-18-26-73-74(64)65-23-16-17-25-72(65)83-73/h10-50H,1-9H3
• InChIKey: SSPKXJSOPLEVGU-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.30
LogP ≤ 5	20.50
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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine (CID 176635138) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cc(C(C)(C)C)cc(c42)N3c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine?

The InChIKey is SSPKXJSOPLEVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H68BN3S/c1-76(2,3)56-32-40-59(41-33-56)80(60-42-34-57(35-43-60)77(4,5)6)63-44-46-69-67(50-63)79-66-47-55(52-21-14-11-15-22-52)31-45-68(66)81(61-36-27-53(28-37-61)51-19-12-10-13-20-51)70-48-58(78(7,8)9)49-71(75(70)79)82(69)62-38-29-54(30-39-62)64-24-18-26-73-74(64)65-23-16-17-25-72(65)83-73/h10-50H,1-9H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine has a molecular weight of 1090.30 g/mol, XLogP of 20.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzothiophen-1-ylphenyl)-18-phenyl-14-(4-phenylphenyl)-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-4-amine is sourced from PubChem (CID 176635138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).