17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene

C96H91BN4 — CID 171425888

About 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene

17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene (PubChem CID 171425888) has the molecular formula C96H91BN4 and a molecular weight of 1311.62 g/mol. Its IUPAC name is 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171425888
• Molecular Formula: C96H91BN4
• Molecular Weight: 1311.62 g/mol
• Exact Mass: 1310.73
• IUPAC Name: 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C96H91BN4/c1-91(2,3)66-35-46-84-74(55-66)75-56-67(92(4,5)6)36-47-85(75)101(84)71-58-88-90-89(59-71)99(69-39-30-62(31-40-69)64-33-43-77-79(53-64)96(13,14)51-49-94(77,9)10)87-57-70(100-82-26-20-18-24-72(82)73-25-19-21-27-83(73)100)41-44-80(87)97(90)81-54-65(60-22-16-15-17-23-60)34-45-86(81)98(88)68-37-28-61(29-38-68)63-32-42-76-78(52-63)95(11,12)50-48-93(76,7)8/h15-47,52-59H,48-51H2,1-14H3
• InChIKey: ICDWITCHDVTJJP-UHFFFAOYSA-N
• XLogP: 24.26
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.62
LogP ≤ 5	24.26
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 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene (CID 171425888) is 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene?

The InChIKey is ICDWITCHDVTJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H91BN4/c1-91(2,3)66-35-46-84-74(55-66)75-56-67(92(4,5)6)36-47-85(75)101(84)71-58-88-90-89(59-71)99(69-39-30-62(31-40-69)64-33-43-77-79(53-64)96(13,14)51-49-94(77,9)10)87-57-70(100-82-26-20-18-24-72(82)73-25-19-21-27-83(73)100)41-44-80(87)97(90)81-54-65(60-22-16-15-17-23-60)34-45-86(81)98(88)68-37-28-61(29-38-68)63-32-42-76-78(52-63)95(11,12)50-48-93(76,7)8/h15-47,52-59H,48-51H2,1-14H3.

What are the key properties of 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene?

17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1311.62 g/mol, XLogP of 24.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171425888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).