11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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

C75H63BN6O — CID 176620931

About 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176620931) has the molecular formula C75H63BN6O and a molecular weight of 1083.23 g/mol. Its IUPAC name is 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 176620931
• Molecular Formula: C75H63BN6O
• Molecular Weight: 1083.23 g/mol
• Exact Mass: 1082.57
• IUPAC Name: 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccccc1-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1O3
• InChI: InChI=1S/C75H63BN6O/c1-73(2,3)48-32-38-63-56(40-48)57-41-49(74(4,5)6)33-39-64(57)81(63)52-35-37-59-67(45-52)83-68-43-50(75(7,8)9)42-66-69(68)76(59)58-36-34-51(80-60-29-19-16-26-53(60)54-27-17-20-30-61(54)80)44-65(58)82(66)62-31-21-18-28-55(62)72-78-70(46-22-12-10-13-23-46)77-71(79-72)47-24-14-11-15-25-47/h10-45H,1-9H3/i16D,17D,19D,20D,26D,27D,29D,30D
• InChIKey: VHCVEAOJSSSVPO-NTOMOTMESA-N
• XLogP: 17.36
• TPSA: 61.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.23
LogP ≤ 5	17.36
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 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176620931) is 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccccc1-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1O3.

What is the InChIKey of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 VHCVEAOJSSSVPO-NTOMOTMESA-N. The full InChI is InChI=1S/C75H63BN6O/c1-73(2,3)48-32-38-63-56(40-48)57-41-49(74(4,5)6)33-39-64(57)81(63)52-35-37-59-67(45-52)83-68-43-50(75(7,8)9)42-66-69(68)76(59)58-36-34-51(80-60-29-19-16-26-53(60)54-27-17-20-30-61(54)80)44-65(58)82(66)62-31-21-18-28-55(62)72-78-70(46-22-12-10-13-23-46)77-71(79-72)47-24-14-11-15-25-47/h10-45H,1-9H3/i16D,17D,19D,20D,26D,27D,29D,30D.

What are the key properties of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 1083.23 g/mol, XLogP of 17.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176620931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).