11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-bis(3-phenylcarbazol-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

C74H58BN3O — CID 176735740

About 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-bis(3-phenylcarbazol-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-bis(3-phenylcarbazol-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 176735740) has the molecular formula C74H58BN3O and a molecular weight of 1016.11 g/mol. Its IUPAC name is 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-bis(3-phenylcarbazol-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-bis(3-phenylcarbazol-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: 176735740
• Molecular Formula: C74H58BN3O
• Molecular Weight: 1016.11 g/mol
• Exact Mass: 1015.47
• IUPAC Name: 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-bis(3-phenylcarbazol-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(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)ccc2B2c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3Oc3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C74H58BN3O/c1-5-6-20-51-31-32-54(50-25-14-9-15-26-50)43-68(51)78-69-46-56(76-64-29-18-16-27-58(64)60-41-52(33-39-66(60)76)48-21-10-7-11-22-48)35-37-62(69)75-63-38-36-57(47-71(63)79-72-45-55(74(2,3)4)44-70(78)73(72)75)77-65-30-19-17-28-59(65)61-42-53(34-40-67(61)77)49-23-12-8-13-24-49/h7-19,21-47H,5-6,20H2,1-4H3
• InChIKey: AUACAYYRFABTSA-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.11
LogP ≤ 5	17.93
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-bis(3-phenylcarbazol-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-bis(3-phenylcarbazol-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 176735740) is 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-bis(3-phenylcarbazol-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-bis(3-phenylcarbazol-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-bis(3-phenylcarbazol-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(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)ccc2B2c3ccc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)cc3Oc3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-bis(3-phenylcarbazol-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 AUACAYYRFABTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58BN3O/c1-5-6-20-51-31-32-54(50-25-14-9-15-26-50)43-68(51)78-69-46-56(76-64-29-18-16-27-58(64)60-41-52(33-39-66(60)76)48-21-10-7-11-22-48)35-37-62(69)75-63-38-36-57(47-71(63)79-72-45-55(74(2,3)4)44-70(78)73(72)75)77-65-30-19-17-28-59(65)61-42-53(34-40-67(61)77)49-23-12-8-13-24-49/h7-19,21-47H,5-6,20H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(2-butyl-5-phenylphenyl)-5,17-bis(3-phenylcarbazol-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-bis(3-phenylcarbazol-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 1016.11 g/mol, XLogP of 17.93, 9 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-bis(3-phenylcarbazol-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 176735740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).