11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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

C92H102BN3 — CID 171425361

About 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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

11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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 171425361) has the molecular formula C92H102BN3 and a molecular weight of 1260.66 g/mol. Its IUPAC name is 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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: 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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: 171425361
• Molecular Formula: C92H102BN3
• Molecular Weight: 1260.66 g/mol
• Exact Mass: 1259.82
• IUPAC Name: 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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)c1cc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C92H102BN3/c1-85(2,3)63-43-61(44-64(50-63)86(4,5)6)59-34-39-76-80(48-59)94(69-36-31-57(32-37-69)58-33-38-74-75(47-58)92(21,22)42-41-91(74,19)20)82-55-71(95-78-29-25-23-27-72(78)73-28-24-26-30-79(73)95)56-83-84(82)93(76)77-40-35-60(62-45-65(87(7,8)9)51-66(46-62)88(10,11)12)49-81(77)96(83)70-53-67(89(13,14)15)52-68(54-70)90(16,17)18/h23-40,43-56H,41-42H2,1-22H3
• InChIKey: QKGAACZYRQZLLZ-UHFFFAOYSA-N
• XLogP: 24.00
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.66
LogP ≤ 5	24.00
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 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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 171425361) is 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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)c1cc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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 QKGAACZYRQZLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H102BN3/c1-85(2,3)63-43-61(44-64(50-63)86(4,5)6)59-34-39-76-80(48-59)94(69-36-31-57(32-37-69)58-33-38-74-75(47-58)92(21,22)42-41-91(74,19)20)82-55-71(95-78-29-25-23-27-72(78)73-28-24-26-30-79(73)95)56-83-84(82)93(76)77-40-35-60(62-45-65(87(7,8)9)51-66(46-62)88(10,11)12)49-81(77)96(83)70-53-67(89(13,14)15)52-68(54-70)90(16,17)18/h23-40,43-56H,41-42H2,1-22H3.

What are the key properties of 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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?

11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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 1260.66 g/mol, XLogP of 24.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-5,8,17-tris(3,5-ditert-butylphenyl)-14-[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 171425361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).