11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C114H75BN4 — CID 176650501

About 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176650501) has the molecular formula C114H75BN4 and a molecular weight of 1531.82 g/mol. Its IUPAC name is 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176650501
• Molecular Formula: C114H75BN4
• Molecular Weight: 1531.82 g/mol
• Exact Mass: 1530.73
• IUPAC Name: 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c1B1c3c([2H])cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc3N(c3c(-c4cccc5ccc6ccccc6c45)cccc3-c3cccc4ccc5ccccc5c34)c3c([2H])c(C(C)(C)C)c([2H])c(c31)N2c1c(-c2cccc3ccc4ccccc4c23)cccc1-c1cccc2ccc3ccccc3c12
• InChI: InChI=1S/C114H75BN4/c1-114(2,3)78-66-105-111-106(67-78)119(113-95(91-44-22-32-76-60-56-72-28-6-10-36-83(72)109(76)91)48-25-49-96(113)92-45-23-33-77-61-57-73-29-7-11-37-84(73)110(77)92)104-69-80(117-101-52-18-14-40-87(101)88-41-15-19-53-102(88)117)63-65-98(104)115(111)97-64-62-79(116-99-50-16-12-38-85(99)86-39-13-17-51-100(86)116)68-103(97)118(105)112-93(89-42-20-30-74-58-54-70-26-4-8-34-81(70)107(74)89)46-24-47-94(112)90-43-21-31-75-59-55-71-27-5-9-35-82(71)108(75)90/h4-69H,1-3H3/i12D,13D,14D,15D,16D,17D,18D,19D,38D,39D,40D,41D,50D,51D,52D,53D,64D,65D,66D,67D
• InChIKey: IHFPRDACMLTLIU-BLWVSLQKSA-N
• XLogP: 29.15
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1531.82
LogP ≤ 5	29.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176650501) is 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c1B1c3c([2H])cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc3N(c3c(-c4cccc5ccc6ccccc6c45)cccc3-c3cccc4ccc5ccccc5c34)c3c([2H])c(C(C)(C)C)c([2H])c(c31)N2c1c(-c2cccc3ccc4ccccc4c23)cccc1-c1cccc2ccc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is IHFPRDACMLTLIU-BLWVSLQKSA-N. The full InChI is InChI=1S/C114H75BN4/c1-114(2,3)78-66-105-111-106(67-78)119(113-95(91-44-22-32-76-60-56-72-28-6-10-36-83(72)109(76)91)48-25-49-96(113)92-45-23-33-77-61-57-73-29-7-11-37-84(73)110(77)92)104-69-80(117-101-52-18-14-40-87(101)88-41-15-19-53-102(88)117)63-65-98(104)115(111)97-64-62-79(116-99-50-16-12-38-85(99)86-39-13-17-51-100(86)116)68-103(97)118(105)112-93(89-42-20-30-74-58-54-70-26-4-8-34-81(70)107(74)89)46-24-47-94(112)90-43-21-31-75-59-55-71-27-5-9-35-82(71)108(75)90/h4-69H,1-3H3/i12D,13D,14D,15D,16D,17D,18D,19D,38D,39D,40D,41D,50D,51D,52D,53D,64D,65D,66D,67D.

What are the key properties of 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1531.82 g/mol, XLogP of 29.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,10,12,19-tetradeuterio-8,14-bis[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176650501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).