5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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

C92H84BN3 — CID 171425903

About 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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

5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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 171425903) has the molecular formula C92H84BN3 and a molecular weight of 1242.52 g/mol. Its IUPAC name is 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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: 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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: 171425903
• Molecular Formula: C92H84BN3
• Molecular Weight: 1242.52 g/mol
• Exact Mass: 1241.68
• IUPAC Name: 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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)c1cccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-c4ccccc4)cc4c2B3c2ccc(-n3c5ccccc5c5cc(-c6ccccc6)ccc53)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)c1
• InChI: InChI=1S/C92H84BN3/c1-88(2,3)69-26-20-25-63(51-69)67-35-44-79-83(55-67)94(70-37-29-61(30-38-70)65-33-42-75-77(53-65)91(8,9)49-47-89(75,4)5)85-56-68(60-23-16-13-17-24-60)57-86-87(85)93(79)80-45-41-72(96-81-28-19-18-27-73(81)74-52-64(36-46-82(74)96)59-21-14-12-15-22-59)58-84(80)95(86)71-39-31-62(32-40-71)66-34-43-76-78(54-66)92(10,11)50-48-90(76,6)7/h12-46,51-58H,47-50H2,1-11H3
• InChIKey: NUGDYHQQYFRIEL-UHFFFAOYSA-N
• XLogP: 23.20
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1242.52
LogP ≤ 5	23.20
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-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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 171425903) is 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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)c1cccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-c4ccccc4)cc4c2B3c2ccc(-n3c5ccccc5c5cc(-c6ccccc6)ccc53)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)c1.

What is the InChIKey of 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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 NUGDYHQQYFRIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H84BN3/c1-88(2,3)69-26-20-25-63(51-69)67-35-44-79-83(55-67)94(70-37-29-61(30-38-70)65-33-42-75-77(53-65)91(8,9)49-47-89(75,4)5)85-56-68(60-23-16-13-17-24-60)57-86-87(85)93(79)80-45-41-72(96-81-28-19-18-27-73(81)74-52-64(36-46-82(74)96)59-21-14-12-15-22-59)58-84(80)95(86)71-39-31-62(32-40-71)66-34-43-76-78(54-66)92(10,11)50-48-90(76,6)7/h12-46,51-58H,47-50H2,1-11H3.

What are the key properties of 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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?

5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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 1242.52 g/mol, XLogP of 23.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-tert-butylphenyl)-11-phenyl-17-(3-phenylcarbazol-9-yl)-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 171425903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).