8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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

C95H82BN5 — CID 169042834

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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 (PubChem CID 169042834) has the molecular formula C95H82BN5 and a molecular weight of 1304.55 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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
• PubChem CID: 169042834
• Molecular Formula: C95H82BN5
• Molecular Weight: 1304.55 g/mol
• Exact Mass: 1303.67
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cccc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C95H82BN5/c1-92(2,3)64-41-48-82-76(51-64)77-52-65(93(4,5)6)42-49-83(77)99(82)70-45-47-80-88(59-70)101(91-74(62-33-22-16-23-34-62)55-67(95(10,11)12)56-75(91)63-35-24-17-25-36-63)86-40-28-39-85-89(86)96(80)79-46-44-69(98-81-38-27-26-37-71(81)78-57-68(97-13)43-50-84(78)98)58-87(79)100(85)90-72(60-29-18-14-19-30-60)53-66(94(7,8)9)54-73(90)61-31-20-15-21-32-61/h14-59H,1-12H3
• InChIKey: CMMBLOVMQRGMBZ-UHFFFAOYSA-N
• XLogP: 24.37
• TPSA: 20.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.55
LogP ≤ 5	24.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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?

The IUPAC name of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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 (CID 169042834) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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?

The canonical SMILES for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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 is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cccc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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?

The InChIKey is CMMBLOVMQRGMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H82BN5/c1-92(2,3)64-41-48-82-76(51-64)77-52-65(93(4,5)6)42-49-83(77)99(82)70-45-47-80-88(59-70)101(91-74(62-33-22-16-23-34-62)55-67(95(10,11)12)56-75(91)63-35-24-17-25-36-63)86-40-28-39-85-89(86)96(80)79-46-44-69(98-81-38-27-26-37-71(81)78-57-68(97-13)43-50-84(78)98)58-87(79)100(85)90-72(60-29-18-14-19-30-60)53-66(94(7,8)9)54-73(90)61-31-20-15-21-32-61/h14-59H,1-12H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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 has a molecular weight of 1304.55 g/mol, XLogP of 24.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3-isocyanocarbazol-9-yl)-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 is sourced from PubChem (CID 169042834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).