11-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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

C118H94BN5 — CID 171425460

About 11-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 171425460) has the molecular formula C118H94BN5 and a molecular weight of 1592.90 g/mol. Its IUPAC name is 11-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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: 171425460
• Molecular Formula: C118H94BN5
• Molecular Weight: 1592.90 g/mol
• Exact Mass: 1591.76
• IUPAC Name: 11-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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: CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)cc4c65)cc3)ccc21
• InChI: InChI=1S/C118H94BN5/c1-115(2)61-63-117(5,6)100-69-85(41-53-98(100)115)79-37-47-87(48-38-79)120-110-71-89(122-104-35-23-21-33-92(104)94-65-81(43-57-106(94)122)75-25-13-9-14-26-75)51-55-102(110)119-103-56-52-90(123-105-36-24-22-34-93(105)95-66-82(44-58-107(95)123)76-27-15-10-16-28-76)72-111(103)121(88-49-39-80(40-50-88)86-42-54-99-101(70-86)118(7,8)64-62-116(99,3)4)113-74-91(73-112(120)114(113)119)124-108-59-45-83(77-29-17-11-18-30-77)67-96(108)97-68-84(46-60-109(97)124)78-31-19-12-20-32-78/h9-60,65-74H,61-64H2,1-8H3
• InChIKey: QFTLJVZTQKTZBY-UHFFFAOYSA-N
• XLogP: 29.76
• 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	1592.90
LogP ≤ 5	29.76
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-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 171425460) is 11-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)cc4c65)cc3)ccc21.

What is the InChIKey of 11-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 QFTLJVZTQKTZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H94BN5/c1-115(2)61-63-117(5,6)100-69-85(41-53-98(100)115)79-37-47-87(48-38-79)120-110-71-89(122-104-35-23-21-33-92(104)94-65-81(43-57-106(94)122)75-25-13-9-14-26-75)51-55-102(110)119-103-56-52-90(123-105-36-24-22-34-93(105)95-66-82(44-58-107(95)123)76-27-15-10-16-28-76)72-111(103)121(88-49-39-80(40-50-88)86-42-54-99-101(70-86)118(7,8)64-62-116(99,3)4)113-74-91(73-112(120)114(113)119)124-108-59-45-83(77-29-17-11-18-30-77)67-96(108)97-68-84(46-60-109(97)124)78-31-19-12-20-32-78/h9-60,65-74H,61-64H2,1-8H3.

What are the key properties of 11-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 1592.90 g/mol, XLogP of 29.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,6-diphenylcarbazol-9-yl)-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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 171425460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).