5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene

C92H83BN4 — CID 171425600

About 5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene

5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171425600) has the molecular formula C92H83BN4 and a molecular weight of 1255.52 g/mol. Its IUPAC name is 5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171425600
• Molecular Formula: C92H83BN4
• Molecular Weight: 1255.52 g/mol
• Exact Mass: 1254.67
• IUPAC Name: 5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-c2ccccc2)cc1N3c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C92H83BN4/c1-88(2,3)64-36-46-82-72(54-64)71-25-17-20-28-81(71)96(82)67-41-45-78-84(55-67)95(66-39-31-60(32-40-66)62-34-43-74-76(52-62)92(10,11)50-48-90(74,6)7)86-57-68(97-79-26-18-15-23-69(79)70-24-16-19-27-80(70)97)56-85-87(86)93(78)77-44-35-63(58-21-13-12-14-22-58)53-83(77)94(85)65-37-29-59(30-38-65)61-33-42-73-75(51-61)91(8,9)49-47-89(73,4)5/h12-46,51-57H,47-50H2,1-11H3
• InChIKey: GLXZMNAKQQLYIW-UHFFFAOYSA-N
• XLogP: 22.96
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.52
LogP ≤ 5	22.96
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-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171425600) is 5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene.

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

The canonical SMILES for 5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-c2ccccc2)cc1N3c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

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

The InChIKey is GLXZMNAKQQLYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H83BN4/c1-88(2,3)64-36-46-82-72(54-64)71-25-17-20-28-81(71)96(82)67-41-45-78-84(55-67)95(66-39-31-60(32-40-66)62-34-43-74-76(52-62)92(10,11)50-48-90(74,6)7)86-57-68(97-79-26-18-15-23-69(79)70-24-16-19-27-80(70)97)56-85-87(86)93(78)77-44-35-63(58-21-13-12-14-22-58)53-83(77)94(85)65-37-29-59(30-38-65)61-33-42-73-75(51-61)91(8,9)49-47-89(73,4)5/h12-46,51-57H,47-50H2,1-11H3.

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

5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1255.52 g/mol, XLogP of 22.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-17-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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171425600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).