5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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

C94H96BN3 — CID 171425574

About 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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

5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 171425574) has the molecular formula C94H96BN3 and a molecular weight of 1278.63 g/mol. Its IUPAC name is 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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: 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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: 171425574
• Molecular Formula: C94H96BN3
• Molecular Weight: 1278.63 g/mol
• Exact Mass: 1277.77
• IUPAC Name: 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-c4ccccc4C(C)(C)C)cc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1
• InChI: InChI=1S/C94H96BN3/c1-88(2,3)66-35-26-61(27-36-66)65-55-85-87-86(56-65)97(69-40-30-60(31-41-69)63-33-44-76-78(53-63)94(16,17)51-49-92(76,12)13)84-58-70(98-81-25-21-19-23-72(81)73-57-67(89(4,5)6)37-47-82(73)98)42-46-80(84)95(87)79-45-34-64(71-22-18-20-24-74(71)90(7,8)9)54-83(79)96(85)68-38-28-59(29-39-68)62-32-43-75-77(52-62)93(14,15)50-48-91(75,10)11/h18-47,52-58H,48-51H2,1-17H3
• InChIKey: MCITUQQFVWFFAJ-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1278.63
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 171425574) is 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-c4ccccc4C(C)(C)C)cc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1.

What is the InChIKey of 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 MCITUQQFVWFFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H96BN3/c1-88(2,3)66-35-26-61(27-36-66)65-55-85-87-86(56-65)97(69-40-30-60(31-41-69)63-33-44-76-78(53-63)94(16,17)51-49-92(76,12)13)84-58-70(98-81-25-21-19-23-72(81)73-57-67(89(4,5)6)37-47-82(73)98)42-46-80(84)95(87)79-45-34-64(71-22-18-20-24-74(71)90(7,8)9)54-83(79)96(85)68-38-28-59(29-39-68)62-32-43-75-77(52-62)93(14,15)50-48-91(75,10)11/h18-47,52-58H,48-51H2,1-17H3.

What are the key properties of 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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?

5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 1278.63 g/mol, XLogP of 24.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-tert-butylcarbazol-9-yl)-17-(2-tert-butylphenyl)-11-(4-tert-butylphenyl)-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 171425574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).