5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene

C94H87BN4 — CID 171425843

About 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene

5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171425843) has the molecular formula C94H87BN4 and a molecular weight of 1283.57 g/mol. Its IUPAC name is 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171425843
• Molecular Formula: C94H87BN4
• Molecular Weight: 1283.57 g/mol
• Exact Mass: 1282.70
• IUPAC Name: 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CC5(C)C)cc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-n3c5ccccc5c5ccccc53)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CC4(C)C)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C94H87BN4/c1-89(2,3)64-47-63(48-65(52-64)90(4,5)6)62-37-45-78-84(51-62)96(66-38-31-58(32-39-66)60-35-43-74-76(49-60)93(11,12)56-91(74,7)8)86-54-69(99-82-29-21-17-25-72(82)73-26-18-22-30-83(73)99)55-87-88(86)95(78)79-46-42-68(98-80-27-19-15-23-70(80)71-24-16-20-28-81(71)98)53-85(79)97(87)67-40-33-59(34-41-67)61-36-44-75-77(50-61)94(13,14)57-92(75,9)10/h15-55H,56-57H2,1-14H3
• InChIKey: RWSMDZBCNVPTIP-UHFFFAOYSA-N
• XLogP: 23.48
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.57
LogP ≤ 5	23.48
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 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171425843) is 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CC5(C)C)cc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-n3c5ccccc5c5ccccc53)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CC4(C)C)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is RWSMDZBCNVPTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H87BN4/c1-89(2,3)64-47-63(48-65(52-64)90(4,5)6)62-37-45-78-84(51-62)96(66-38-31-58(32-39-66)60-35-43-74-76(49-60)93(11,12)56-91(74,7)8)86-54-69(99-82-29-21-17-25-72(82)73-26-18-22-30-83(73)99)55-87-88(86)95(78)79-46-42-68(98-80-27-19-15-23-70(80)71-24-16-20-28-81(71)98)53-85(79)97(87)67-40-33-59(34-41-67)61-36-44-75-77(50-61)94(13,14)57-92(75,9)10/h15-55H,56-57H2,1-14H3.

What are the key properties of 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene?

5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1283.57 g/mol, XLogP of 23.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-di(carbazol-9-yl)-17-(3,5-ditert-butylphenyl)-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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171425843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).