14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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

C98H83BN6O — CID 171443953

About 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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 171443953) has the molecular formula C98H83BN6O and a molecular weight of 1395.74 g/mol. Its IUPAC name is 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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: 171443953
• Molecular Formula: C98H83BN6O
• Molecular Weight: 1395.74 g/mol
• Exact Mass: 1394.82
• IUPAC Name: 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc(-c2ccc3c(c2)Oc2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-c3ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc3)cc2N4c2c(-c3cc(C(C)(C)C)nc(C(C)(C)C)c3)cccc2-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C98H83BN6O/c1-95(2,3)89-54-64(55-90(100-89)96(4,5)6)69-32-25-33-70(65-56-91(97(7,8)9)101-92(57-65)98(10,11)12)94(69)105-85-52-62(60-40-46-66(47-41-60)102-79-34-19-13-26-71(79)72-27-14-20-35-80(72)102)44-50-77(85)99-78-51-45-63(61-42-48-67(49-43-61)103-81-36-21-15-28-73(81)74-29-16-22-37-82(74)103)53-87(78)106-88-59-68(58-86(105)93(88)99)104-83-38-23-17-30-75(83)76-31-18-24-39-84(76)104/h13-59H,1-12H3/i13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D
• InChIKey: WVKBKIWUBJYMAX-IURIIMANSA-N
• XLogP: 24.03
• TPSA: 53.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1395.74
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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 171443953) is 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc(-c2ccc3c(c2)Oc2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-c3ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc3)cc2N4c2c(-c3cc(C(C)(C)C)nc(C(C)(C)C)c3)cccc2-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)cc1.

What is the InChIKey of 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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 WVKBKIWUBJYMAX-IURIIMANSA-N. The full InChI is InChI=1S/C98H83BN6O/c1-95(2,3)89-54-64(55-90(100-89)96(4,5)6)69-32-25-33-70(65-56-91(97(7,8)9)101-92(57-65)98(10,11)12)94(69)105-85-52-62(60-40-46-66(47-41-60)102-79-34-19-13-26-71(79)72-27-14-20-35-80(72)102)44-50-77(85)99-78-51-45-63(61-42-48-67(49-43-61)103-81-36-21-15-28-73(81)74-29-16-22-37-82(74)103)53-87(78)106-88-59-68(58-86(105)93(88)99)104-83-38-23-17-30-75(83)76-31-18-24-39-84(76)104/h13-59H,1-12H3/i13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D.

What are the key properties of 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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 1395.74 g/mol, XLogP of 24.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(2,6-ditert-butyl-4-pyridinyl)phenyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5,17-bis[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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 171443953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).