11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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

C118H98BN5 — CID 177276954

About 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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

11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177276954) has the molecular formula C118H98BN5 and a molecular weight of 1596.93 g/mol. Its IUPAC name is 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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: 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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: 177276954
• Molecular Formula: C118H98BN5
• Molecular Weight: 1596.93 g/mol
• Exact Mass: 1595.79
• IUPAC Name: 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc4c(c3)N(c3ccc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc3)c3cc(-n5c6ccccc6c6ccccc65)cc5c3B4c3ccc(-n4c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc64)cc3N5c3ccc(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C118H98BN5/c1-115(2,3)81-51-61-96-97-62-52-82(116(4,5)6)68-105(97)122(104(96)67-81)87-59-65-100-108(71-87)120(85-55-47-79(48-56-85)112-90(75-31-17-13-18-32-75)41-29-42-91(112)76-33-19-14-20-34-76)110-73-89(124-102-45-27-25-39-94(102)95-40-26-28-46-103(95)124)74-111-114(110)119(100)101-66-60-88(123-106-69-83(117(7,8)9)53-63-98(106)99-64-54-84(70-107(99)123)118(10,11)12)72-109(101)121(111)86-57-49-80(50-58-86)113-92(77-35-21-15-22-36-77)43-30-44-93(113)78-37-23-16-24-38-78/h13-74H,1-12H3
• InChIKey: IAVWCUQBSNNASC-UHFFFAOYSA-N
• XLogP: 30.25
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1596.93
LogP ≤ 5	30.25
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 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177276954) is 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc4c(c3)N(c3ccc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc3)c3cc(-n5c6ccccc6c6ccccc65)cc5c3B4c3ccc(-n4c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc64)cc3N5c3ccc(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc3)c2c1.

What is the InChIKey of 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 IAVWCUQBSNNASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H98BN5/c1-115(2,3)81-51-61-96-97-62-52-82(116(4,5)6)68-105(97)122(104(96)67-81)87-59-65-100-108(71-87)120(85-55-47-79(48-56-85)112-90(75-31-17-13-18-32-75)41-29-42-91(112)76-33-19-14-20-34-76)110-73-89(124-102-45-27-25-39-94(102)95-40-26-28-46-103(95)124)74-111-114(110)119(100)101-66-60-88(123-106-69-83(117(7,8)9)53-63-98(106)99-64-54-84(70-107(99)123)118(10,11)12)72-109(101)121(111)86-57-49-80(50-58-86)113-92(77-35-21-15-22-36-77)43-30-44-93(113)78-37-23-16-24-38-78/h13-74H,1-12H3.

What are the key properties of 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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?

11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 1596.93 g/mol, XLogP of 30.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177276954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).