11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dihexylphenyl)-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

C90H107BN4 — CID 176735614

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dihexylphenyl)-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-dihexylphenyl)-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 176735614) has the molecular formula C90H107BN4 and a molecular weight of 1255.69 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dihexylphenyl)-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-dihexylphenyl)-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: 176735614
• Molecular Formula: C90H107BN4
• Molecular Weight: 1255.69 g/mol
• Exact Mass: 1254.86
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dihexylphenyl)-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: CCCCCCc1cc(C(C)(C)C)cc(CCCCCC)c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(CCCCCC)cc(C(C)(C)C)cc3CCCCCC)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C90H107BN4/c1-14-18-22-26-38-62-54-66(88(5,6)7)55-63(39-27-23-19-15-2)86(62)94-81-60-69(92-77-46-34-30-42-71(77)72-43-31-35-47-78(72)92)50-52-75(81)91-76-53-51-70(93-79-48-36-32-44-73(79)74-45-33-37-49-80(74)93)61-82(76)95(84-59-68(90(11,12)13)58-83(94)85(84)91)87-64(40-28-24-20-16-3)56-67(89(8,9)10)57-65(87)41-29-25-21-17-4/h30-37,42-61H,14-29,38-41H2,1-13H3
• InChIKey: DKMRZHJYGZFBAQ-UHFFFAOYSA-N
• XLogP: 24.35
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.69
LogP ≤ 5	24.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dihexylphenyl)-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-dihexylphenyl)-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 176735614) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dihexylphenyl)-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-dihexylphenyl)-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-dihexylphenyl)-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 CCCCCCc1cc(C(C)(C)C)cc(CCCCCC)c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(CCCCCC)cc(C(C)(C)C)cc3CCCCCC)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dihexylphenyl)-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 DKMRZHJYGZFBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H107BN4/c1-14-18-22-26-38-62-54-66(88(5,6)7)55-63(39-27-23-19-15-2)86(62)94-81-60-69(92-77-46-34-30-42-71(77)72-43-31-35-47-78(72)92)50-52-75(81)91-76-53-51-70(93-79-48-36-32-44-73(79)74-45-33-37-49-80(74)93)61-82(76)95(84-59-68(90(11,12)13)58-83(94)85(84)91)87-64(40-28-24-20-16-3)56-67(89(8,9)10)57-65(87)41-29-25-21-17-4/h30-37,42-61H,14-29,38-41H2,1-13H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dihexylphenyl)-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-dihexylphenyl)-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 1255.69 g/mol, XLogP of 24.35, 24 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-dihexylphenyl)-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 176735614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).