11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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

C106H107BN4 — CID 171423589

About 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 171423589) has the molecular formula C106H107BN4 and a molecular weight of 1447.86 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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: 171423589
• Molecular Formula: C106H107BN4
• Molecular Weight: 1447.86 g/mol
• Exact Mass: 1446.86
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C106H107BN4/c1-100(2,3)70-46-38-66(39-47-70)83-58-74(104(13,14)15)59-84(67-40-48-71(49-41-67)101(4,5)6)98(83)110-93-64-77(108-89-34-26-22-30-79(89)80-31-23-27-35-90(80)108)54-56-87(93)107-88-57-55-78(109-91-36-28-24-32-81(91)82-33-25-29-37-92(82)109)65-94(88)111(96-63-76(106(19,20)21)62-95(110)97(96)107)99-85(68-42-50-72(51-43-68)102(7,8)9)60-75(105(16,17)18)61-86(99)69-44-52-73(53-45-69)103(10,11)12/h22-65H,1-21H3
• InChIKey: XBRXSBOGTKSCEB-UHFFFAOYSA-N
• XLogP: 27.71
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1447.86
LogP ≤ 5	27.71
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 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 171423589) is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 XBRXSBOGTKSCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H107BN4/c1-100(2,3)70-46-38-66(39-47-70)83-58-74(104(13,14)15)59-84(67-40-48-71(49-41-67)101(4,5)6)98(83)110-93-64-77(108-89-34-26-22-30-79(89)80-31-23-27-35-90(80)108)54-56-87(93)107-88-57-55-78(109-91-36-28-24-32-81(91)82-33-25-29-37-92(82)109)65-94(88)111(96-63-76(106(19,20)21)62-95(110)97(96)107)99-85(68-42-50-72(51-43-68)102(7,8)9)60-75(105(16,17)18)61-86(99)69-44-52-73(53-45-69)103(10,11)12/h22-65H,1-21H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 1447.86 g/mol, XLogP of 27.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 171423589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).