11-tert-butyl-14-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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

C80H89BN4O — CID 171443938

About 11-tert-butyl-14-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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 171443938) has the molecular formula C80H89BN4O and a molecular weight of 1133.43 g/mol. Its IUPAC name is 11-tert-butyl-14-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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: 171443938
• Molecular Formula: C80H89BN4O
• Molecular Weight: 1133.43 g/mol
• Exact Mass: 1132.71
• IUPAC Name: 11-tert-butyl-14-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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: CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5cccc(C(C)(C)C)n5)cc(C(C)(C)C)cc4-c4cccc(C(C)(C)C)n4)c4cc(C(C)(C)C)cc(c42)O3)cc1
• InChI: InChI=1S/C80H89BN4O/c1-74(2,3)50-31-28-48(29-32-50)49-30-39-68-61(40-49)81-60-36-35-55(84-64-37-33-51(75(4,5)6)41-56(64)57-42-52(76(7,8)9)34-38-65(57)84)47-66(60)85(67-45-54(78(13,14)15)46-69(86-68)72(67)81)73-58(62-24-22-26-70(82-62)79(16,17)18)43-53(77(10,11)12)44-59(73)63-25-23-27-71(83-63)80(19,20)21/h22-47H,1-21H3
• InChIKey: BSIJEGQJZAILCV-UHFFFAOYSA-N
• XLogP: 20.06
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.43
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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 171443938) is 11-tert-butyl-14-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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 CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5cccc(C(C)(C)C)n5)cc(C(C)(C)C)cc4-c4cccc(C(C)(C)C)n4)c4cc(C(C)(C)C)cc(c42)O3)cc1.

What is the InChIKey of 11-tert-butyl-14-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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 BSIJEGQJZAILCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H89BN4O/c1-74(2,3)50-31-28-48(29-32-50)49-30-39-68-61(40-49)81-60-36-35-55(84-64-37-33-51(75(4,5)6)41-56(64)57-42-52(76(7,8)9)34-38-65(57)84)47-66(60)85(67-45-54(78(13,14)15)46-69(86-68)72(67)81)73-58(62-24-22-26-70(82-62)79(16,17)18)43-53(77(10,11)12)44-59(73)63-25-23-27-71(83-63)80(19,20)21/h22-47H,1-21H3.

What are the key properties of 11-tert-butyl-14-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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 1133.43 g/mol, XLogP of 20.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-[4-tert-butyl-2,6-bis(6-tert-butyl-2-pyridinyl)phenyl]-4-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-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 171443938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).