11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C86H71BN4 — CID 171425645

About 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171425645) has the molecular formula C86H71BN4 and a molecular weight of 1171.35 g/mol. Its IUPAC name is 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171425645
• Molecular Formula: C86H71BN4
• Molecular Weight: 1171.35 g/mol
• Exact Mass: 1170.58
• IUPAC Name: 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC1(C)CC(C)(C)c2cc(-c3ccc(N4c5ccc(-c6ccccc6)cc5B5c6ccc(-n7c8ccccc8c8ccccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CC8(C)C)cc6)c6cc(-n7c8ccccc8c8ccccc87)cc4c65)cc3)ccc21
• InChI: InChI=1S/C86H71BN4/c1-83(2)52-85(5,6)70-46-57(34-42-68(70)83)55-30-37-60(38-31-55)88-78-45-36-59(54-20-10-9-11-21-54)48-73(78)87-72-44-41-62(90-74-26-16-12-22-64(74)65-23-13-17-27-75(65)90)49-79(72)89(61-39-32-56(33-40-61)58-35-43-69-71(47-58)86(7,8)53-84(69,3)4)81-51-63(50-80(88)82(81)87)91-76-28-18-14-24-66(76)67-25-15-19-29-77(67)91/h9-51H,52-53H2,1-8H3
• InChIKey: NZRZSQYRFKPBOX-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.35
LogP ≤ 5	20.88
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 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171425645) is 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC1(C)CC(C)(C)c2cc(-c3ccc(N4c5ccc(-c6ccccc6)cc5B5c6ccc(-n7c8ccccc8c8ccccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CC8(C)C)cc6)c6cc(-n7c8ccccc8c8ccccc87)cc4c65)cc3)ccc21.

What is the InChIKey of 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is NZRZSQYRFKPBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H71BN4/c1-83(2)52-85(5,6)70-46-57(34-42-68(70)83)55-30-37-60(38-31-55)88-78-45-36-59(54-20-10-9-11-21-54)48-73(78)87-72-44-41-62(90-74-26-16-12-22-64(74)65-23-13-17-27-75(65)90)49-79(72)89(61-39-32-56(33-40-61)58-35-43-69-71(47-58)86(7,8)53-84(69,3)4)81-51-63(50-80(88)82(81)87)91-76-28-18-14-24-66(76)67-25-15-19-29-77(67)91/h9-51H,52-53H2,1-8H3.

What are the key properties of 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1171.35 g/mol, XLogP of 20.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-di(carbazol-9-yl)-4-phenyl-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171425645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).