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

C78H67BN4 — CID 176735927

About 11-tert-butyl-8,14-bis(2-butyl-6-phenylphenyl)-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(2-butyl-6-phenylphenyl)-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 176735927) has the molecular formula C78H67BN4 and a molecular weight of 1071.23 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(2-butyl-6-phenylphenyl)-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(2-butyl-6-phenylphenyl)-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: 176735927
• Molecular Formula: C78H67BN4
• Molecular Weight: 1071.23 g/mol
• Exact Mass: 1070.55
• IUPAC Name: 11-tert-butyl-8,14-bis(2-butyl-6-phenylphenyl)-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: CCCCc1cccc(-c2ccccc2)c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(CCCC)cccc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C78H67BN4/c1-6-8-26-54-32-24-38-59(52-28-12-10-13-29-52)76(54)82-71-50-57(80-67-40-20-16-34-61(67)62-35-17-21-41-68(62)80)44-46-65(71)79-66-47-45-58(81-69-42-22-18-36-63(69)64-37-19-23-43-70(64)81)51-72(66)83(74-49-56(78(3,4)5)48-73(82)75(74)79)77-55(27-9-7-2)33-25-39-60(77)53-30-14-11-15-31-53/h10-25,28-51H,6-9,26-27H2,1-5H3
• InChIKey: VTOGKBYFWLGGPL-UHFFFAOYSA-N
• XLogP: 19.28
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.23
LogP ≤ 5	19.28
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(2-butyl-6-phenylphenyl)-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(2-butyl-6-phenylphenyl)-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 176735927) is 11-tert-butyl-8,14-bis(2-butyl-6-phenylphenyl)-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(2-butyl-6-phenylphenyl)-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(2-butyl-6-phenylphenyl)-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 CCCCc1cccc(-c2ccccc2)c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(CCCC)cccc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-8,14-bis(2-butyl-6-phenylphenyl)-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 VTOGKBYFWLGGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H67BN4/c1-6-8-26-54-32-24-38-59(52-28-12-10-13-29-52)76(54)82-71-50-57(80-67-40-20-16-34-61(67)62-35-17-21-41-68(62)80)44-46-65(71)79-66-47-45-58(81-69-42-22-18-36-63(69)64-37-19-23-43-70(64)81)51-72(66)83(74-49-56(78(3,4)5)48-73(82)75(74)79)77-55(27-9-7-2)33-25-39-60(77)53-30-14-11-15-31-53/h10-25,28-51H,6-9,26-27H2,1-5H3.

What are the key properties of 11-tert-butyl-8,14-bis(2-butyl-6-phenylphenyl)-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(2-butyl-6-phenylphenyl)-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 1071.23 g/mol, XLogP of 19.28, 12 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(2-butyl-6-phenylphenyl)-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 176735927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).