8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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

C115H93BN4 — CID 177102966

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 177102966) has the molecular formula C115H93BN4 and a molecular weight of 1541.85 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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: 177102966
• Molecular Formula: C115H93BN4
• Molecular Weight: 1541.85 g/mol
• Exact Mass: 1540.75
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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: CC(C)(C)Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C115H93BN4/c1-113(2,3)74-75-62-108-110-109(63-75)120(112-94(82-46-30-16-31-47-82)70-89(115(7,8)9)71-95(112)83-48-32-17-33-49-83)107-73-91(118-104-60-52-86(78-38-22-12-23-39-78)66-98(104)99-67-87(53-61-105(99)118)79-40-24-13-25-41-79)55-57-101(107)116(110)100-56-54-90(72-106(100)119(108)111-92(80-42-26-14-27-43-80)68-88(114(4,5)6)69-93(111)81-44-28-15-29-45-81)117-102-58-50-84(76-34-18-10-19-35-76)64-96(102)97-65-85(51-59-103(97)117)77-36-20-11-21-37-77/h10-73H,74H2,1-9H3
• InChIKey: WFGIABFNZQREKT-UHFFFAOYSA-N
• XLogP: 29.48
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1541.85
LogP ≤ 5	29.48
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 177102966) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 CC(C)(C)Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 WFGIABFNZQREKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H93BN4/c1-113(2,3)74-75-62-108-110-109(63-75)120(112-94(82-46-30-16-31-47-82)70-89(115(7,8)9)71-95(112)83-48-32-17-33-49-83)107-73-91(118-104-60-52-86(78-38-22-12-23-39-78)66-98(104)99-67-87(53-61-105(99)118)79-40-24-13-25-41-79)55-57-101(107)116(110)100-56-54-90(72-106(100)119(108)111-92(80-42-26-14-27-43-80)68-88(114(4,5)6)69-93(111)81-44-28-15-29-45-81)117-102-58-50-84(76-34-18-10-19-35-76)64-96(102)97-65-85(51-59-103(97)117)77-36-20-11-21-37-77/h10-73H,74H2,1-9H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 1541.85 g/mol, XLogP of 29.48, 13 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)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 177102966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).