11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine

C102H81BN4S — CID 176828781

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine (PubChem CID 176828781) has the molecular formula C102H81BN4S and a molecular weight of 1408.70 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine
• PubChem CID: 176828781
• Molecular Formula: C102H81BN4S
• Molecular Weight: 1408.70 g/mol
• Exact Mass: 1407.65
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine
• SMILES: [2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c2c1B1c3sc4cc(N(c5ccccc5)c5cc6ccc7cccc8ccc(c5)c6c78)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C102H81BN4S/c1-100(2,3)72-56-82(64-30-15-10-16-31-64)96(83(57-72)65-32-17-11-18-33-65)106-89-62-76(105-87-44-27-25-42-79(87)80-43-26-28-45-88(80)105)51-53-86(89)103-95-90(106)60-74(102(7,8)9)61-91(95)107(97-84(66-34-19-12-20-35-66)58-73(101(4,5)6)59-85(97)67-36-21-13-22-37-67)98-81-52-50-77(63-92(81)108-99(98)103)104(75-40-23-14-24-41-75)78-54-70-48-46-68-38-29-39-69-47-49-71(55-78)94(70)93(68)69/h10-63H,1-9H3/i51D,53D,62D
• InChIKey: JFMDKRUIVWFKCT-FSADTDPGSA-N
• XLogP: 27.01
• TPSA: 14.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1408.70
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine (CID 176828781) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine is [2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c2c1B1c3sc4cc(N(c5ccccc5)c5cc6ccc7cccc8ccc(c5)c6c78)ccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine?

The InChIKey is JFMDKRUIVWFKCT-FSADTDPGSA-N. The full InChI is InChI=1S/C102H81BN4S/c1-100(2,3)72-56-82(64-30-15-10-16-31-64)96(83(57-72)65-32-17-11-18-33-65)106-89-62-76(105-87-44-27-25-42-79(87)80-43-26-28-45-88(80)105)51-53-86(89)103-95-90(106)60-74(102(7,8)9)61-91(95)107(97-84(66-34-19-12-20-35-66)58-73(101(4,5)6)59-85(97)67-36-21-13-22-37-67)98-81-52-50-77(63-92(81)108-99(98)103)104(75-40-23-14-24-41-75)78-54-70-48-46-68-38-29-39-69-47-49-71(55-78)94(70)93(68)69/h10-63H,1-9H3/i51D,53D,62D.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine?

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine has a molecular weight of 1408.70 g/mol, XLogP of 27.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-N-phenyl-N-pyren-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-19-amine is sourced from PubChem (CID 176828781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).