11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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

C62H50BN3O — CID 176735746

About 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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 176735746) has the molecular formula C62H50BN3O and a molecular weight of 863.91 g/mol. Its IUPAC name is 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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: 176735746
• Molecular Formula: C62H50BN3O
• Molecular Weight: 863.91 g/mol
• Exact Mass: 863.40
• IUPAC Name: 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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: CCCCc1ccc(-c2ccccc2)cc1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C62H50BN3O/c1-5-6-18-41-29-30-42(40-19-8-7-9-20-40)35-56(41)66-57-38-44(64-52-25-14-10-21-46(52)47-22-11-15-26-53(47)64)31-33-50(57)63-51-34-32-45(65-54-27-16-12-23-48(54)49-24-13-17-28-55(49)65)39-59(51)67-60-37-43(62(2,3)4)36-58(66)61(60)63/h7-17,19-39H,5-6,18H2,1-4H3
• InChIKey: XDNADCGZPNMXJP-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.91
LogP ≤ 5	14.59
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-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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 176735746) is 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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 CCCCc1ccc(-c2ccccc2)cc1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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 XDNADCGZPNMXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50BN3O/c1-5-6-18-41-29-30-42(40-19-8-7-9-20-40)35-56(41)66-57-38-44(64-52-25-14-10-21-46(52)47-22-11-15-26-53(47)64)31-33-50(57)63-51-34-32-45(65-54-27-16-12-23-48(54)49-24-13-17-28-55(49)65)39-59(51)67-60-37-43(62(2,3)4)36-58(66)61(60)63/h7-17,19-39H,5-6,18H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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 863.91 g/mol, XLogP of 14.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-di(carbazol-9-yl)-8-oxa-14-aza-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 176735746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).