14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

C96H68BN3S2 — CID 165169762

About 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 165169762) has the molecular formula C96H68BN3S2 and a molecular weight of 1338.57 g/mol. Its IUPAC name is 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 165169762
• Molecular Formula: C96H68BN3S2
• Molecular Weight: 1338.57 g/mol
• Exact Mass: 1337.49
• IUPAC Name: 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3ccc(N(c5ccccc5)c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc3N4c3ccc(-c4ccccc4-c4ccccc4)cc3-c3cccc4sc5ccccc5c34)c3sc4ccc(-c5ccccc5)cc4c32)cc1
• InChI: InChI=1S/C96H68BN3S2/c1-96(2,3)73-47-49-75(50-48-73)99-87-60-72(66-33-16-7-17-34-66)61-88-93(87)97(95-94(99)83-58-68(46-54-90(83)102-95)63-27-10-4-11-28-63)84-52-51-76(98(74-37-20-9-21-38-74)77-56-70(64-29-12-5-13-30-64)55-71(57-77)65-31-14-6-15-32-65)62-86(84)100(88)85-53-45-69(79-40-23-22-39-78(79)67-35-18-8-19-36-67)59-82(85)80-42-26-44-91-92(80)81-41-24-25-43-89(81)101-91/h4-62H,1-3H3
• InChIKey: IOQLKYKNTXQLPR-UHFFFAOYSA-N
• XLogP: 25.79
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.57
LogP ≤ 5	25.79
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-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 165169762) is 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3ccc(N(c5ccccc5)c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc3N4c3ccc(-c4ccccc4-c4ccccc4)cc3-c3cccc4sc5ccccc5c34)c3sc4ccc(-c5ccccc5)cc4c32)cc1.

What is the InChIKey of 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is IOQLKYKNTXQLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H68BN3S2/c1-96(2,3)73-47-49-75(50-48-73)99-87-60-72(66-33-16-7-17-34-66)61-88-93(87)97(95-94(99)83-58-68(46-54-90(83)102-95)63-27-10-4-11-28-63)84-52-51-76(98(74-37-20-9-21-38-74)77-56-70(64-29-12-5-13-30-64)55-71(57-77)65-31-14-6-15-32-65)62-86(84)100(88)85-53-45-69(79-40-23-22-39-78(79)67-35-18-8-19-36-67)59-82(85)80-42-26-44-91-92(80)81-41-24-25-43-89(81)101-91/h4-62H,1-3H3.

What are the key properties of 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1338.57 g/mol, XLogP of 25.79, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butylphenyl)-8-[2-dibenzothiophen-1-yl-4-(2-phenylphenyl)phenyl]-N-(3,5-diphenylphenyl)-N,11,18-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 165169762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).