11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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

C90H83BN4 — CID 176736236

About 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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 176736236) has the molecular formula C90H83BN4 and a molecular weight of 1231.49 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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: 176736236
• Molecular Formula: C90H83BN4
• Molecular Weight: 1231.49 g/mol
• Exact Mass: 1230.67
• IUPAC Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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: CCCCCc1cc(-c2ccccc2)cc(CCCCC)c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C90H83BN4/c1-9-11-16-38-63-52-65(60-32-18-13-19-33-60)53-64(39-17-12-10-2)87(63)94-82-58-68(92-78-44-28-24-40-70(78)71-41-25-29-45-79(71)92)48-50-76(82)91-77-51-49-69(93-80-46-30-26-42-72(80)73-43-27-31-47-81(73)93)59-83(77)95(85-57-67(90(6,7)8)56-84(94)86(85)91)88-74(61-34-20-14-21-35-61)54-66(89(3,4)5)55-75(88)62-36-22-15-23-37-62/h13-15,18-37,40-59H,9-12,16-17,38-39H2,1-8H3
• InChIKey: AAACUPQSGSQTRE-UHFFFAOYSA-N
• XLogP: 23.02
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.49
LogP ≤ 5	23.02
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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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 176736236) is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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 CCCCCc1cc(-c2ccccc2)cc(CCCCC)c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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 AAACUPQSGSQTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H83BN4/c1-9-11-16-38-63-52-65(60-32-18-13-19-33-60)53-64(39-17-12-10-2)87(63)94-82-58-68(92-78-44-28-24-40-70(78)71-41-25-29-45-79(71)92)48-50-76(82)91-77-51-49-69(93-80-46-30-26-42-72(80)73-43-27-31-47-81(73)93)59-83(77)95(85-57-67(90(6,7)8)56-84(94)86(85)91)88-74(61-34-20-14-21-35-61)54-66(89(3,4)5)55-75(88)62-36-22-15-23-37-62/h13-15,18-37,40-59H,9-12,16-17,38-39H2,1-8H3.

What are the key properties of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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 1231.49 g/mol, XLogP of 23.02, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-14-(2,6-dipentyl-4-phenylphenyl)-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 176736236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).