14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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

C104H120BN5O — CID 171444040

About 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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

14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171444040) has the molecular formula C104H120BN5O and a molecular weight of 1466.95 g/mol. Its IUPAC name is 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: 171444040
• Molecular Formula: C104H120BN5O
• Molecular Weight: 1466.95 g/mol
• Exact Mass: 1465.96
• IUPAC Name: 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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)c1cc(-c2cc3c4c(c2)N(c2c(-c5cc(C(C)(C)C)nc(C(C)(C)C)c5)cccc2-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2O3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C104H120BN5O/c1-95(2,3)65-34-42-81-75(55-65)76-56-66(96(4,5)6)35-43-82(76)108(81)71-38-40-79-85(59-71)110(94-73(63-50-89(101(19,20)21)106-90(51-63)102(22,23)24)32-31-33-74(94)64-52-91(103(25,26)27)107-92(53-64)104(28,29)30)86-48-62(61-46-69(99(13,14)15)54-70(47-61)100(16,17)18)49-88-93(86)105(79)80-41-39-72(60-87(80)111-88)109-83-44-36-67(97(7,8)9)57-77(83)78-58-68(98(10,11)12)37-45-84(78)109/h31-60H,1-30H3
• InChIKey: KOZRLIZBZBDGQA-UHFFFAOYSA-N
• XLogP: 27.05
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1466.95
LogP ≤ 5	27.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171444040) is 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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)c1cc(-c2cc3c4c(c2)N(c2c(-c5cc(C(C)(C)C)nc(C(C)(C)C)c5)cccc2-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2O3)cc(C(C)(C)C)c1.

What is the InChIKey of 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 KOZRLIZBZBDGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H120BN5O/c1-95(2,3)65-34-42-81-75(55-65)76-56-66(96(4,5)6)35-43-82(76)108(81)71-38-40-79-85(59-71)110(94-73(63-50-89(101(19,20)21)106-90(51-63)102(22,23)24)32-31-33-74(94)64-52-91(103(25,26)27)107-92(53-64)104(28,29)30)86-48-62(61-46-69(99(13,14)15)54-70(47-61)100(16,17)18)49-88-93(86)105(79)80-41-39-72(60-87(80)111-88)109-83-44-36-67(97(7,8)9)57-77(83)78-58-68(98(10,11)12)37-45-84(78)109/h31-60H,1-30H3.

What are the key properties of 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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?

14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 1466.95 g/mol, XLogP of 27.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171444040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).