5-(2-tert-butylphenyl)-11-carbazol-9-yl-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

C98H87BN4 — CID 171425421

About 5-(2-tert-butylphenyl)-11-carbazol-9-yl-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-(2-tert-butylphenyl)-11-carbazol-9-yl-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 171425421) has the molecular formula C98H87BN4 and a molecular weight of 1331.61 g/mol. Its IUPAC name is 5-(2-tert-butylphenyl)-11-carbazol-9-yl-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-(2-tert-butylphenyl)-11-carbazol-9-yl-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: 171425421
• Molecular Formula: C98H87BN4
• Molecular Weight: 1331.61 g/mol
• Exact Mass: 1330.70
• IUPAC Name: 5-(2-tert-butylphenyl)-11-carbazol-9-yl-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)c1ccccc1-c1ccc2c(c1)N(c1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-n2c4ccccc4c4cc(-c5ccccc5)ccc42)cc1N3c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C98H87BN4/c1-94(2,3)78-29-19-15-25-73(78)68-39-48-83-89(58-68)100(69-41-33-63(34-42-69)66-37-46-79-81(56-66)97(8,9)53-51-95(79,4)5)91-60-72(103-85-30-20-16-26-74(85)75-27-17-21-31-86(75)103)61-92-93(91)99(83)84-49-45-71(102-87-32-22-18-28-76(87)77-55-65(40-50-88(77)102)62-23-13-12-14-24-62)59-90(84)101(92)70-43-35-64(36-44-70)67-38-47-80-82(57-67)98(10,11)54-52-96(80,6)7/h12-50,55-61H,51-54H2,1-11H3
• InChIKey: PKBPLOZWTUXRFM-UHFFFAOYSA-N
• XLogP: 24.63
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.61
LogP ≤ 5	24.63
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-(2-tert-butylphenyl)-11-carbazol-9-yl-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-(2-tert-butylphenyl)-11-carbazol-9-yl-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 171425421) is 5-(2-tert-butylphenyl)-11-carbazol-9-yl-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-(2-tert-butylphenyl)-11-carbazol-9-yl-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-(2-tert-butylphenyl)-11-carbazol-9-yl-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)c1ccccc1-c1ccc2c(c1)N(c1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)c1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-n2c4ccccc4c4cc(-c5ccccc5)ccc42)cc1N3c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 5-(2-tert-butylphenyl)-11-carbazol-9-yl-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 PKBPLOZWTUXRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H87BN4/c1-94(2,3)78-29-19-15-25-73(78)68-39-48-83-89(58-68)100(69-41-33-63(34-42-69)66-37-46-79-81(56-66)97(8,9)53-51-95(79,4)5)91-60-72(103-85-30-20-16-26-74(85)75-27-17-21-31-86(75)103)61-92-93(91)99(83)84-49-45-71(102-87-32-22-18-28-76(87)77-55-65(40-50-88(77)102)62-23-13-12-14-24-62)59-90(84)101(92)70-43-35-64(36-44-70)67-38-47-80-82(57-67)98(10,11)54-52-96(80,6)7/h12-50,55-61H,51-54H2,1-11H3.

What are the key properties of 5-(2-tert-butylphenyl)-11-carbazol-9-yl-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-(2-tert-butylphenyl)-11-carbazol-9-yl-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 1331.61 g/mol, XLogP of 24.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-tert-butylphenyl)-11-carbazol-9-yl-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 171425421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).