11-tert-butyl-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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

C110H75BN4 — CID 176650494

About 11-tert-butyl-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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 176650494) has the molecular formula C110H75BN4 and a molecular weight of 1483.77 g/mol. Its IUPAC name is 11-tert-butyl-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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: 176650494
• Molecular Formula: C110H75BN4
• Molecular Weight: 1483.77 g/mol
• Exact Mass: 1482.73
• IUPAC Name: 11-tert-butyl-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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]c1cc2c(c([2H])c1-n1c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c(-c4ccccc4)c([2H])c31)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1c([2H])c(C(C)(C)C)c([2H])c3c1B2c1cc([2H])c(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c(-c5ccccc5)c([2H])c42)c([2H])c1N3c1c(-c2cccc3ccc4ccccc4c23)cccc1-c1cccc2ccc3ccccc3c12
• InChI: InChI=1S/C110H75BN4/c1-110(2,3)80-66-103-107-104(67-80)115(109-93(91-46-24-38-76-54-52-74-36-16-18-40-83(74)105(76)91)48-27-49-94(109)92-47-25-39-77-55-53-75-37-17-19-41-84(75)106(77)92)102-69-82(113-98-51-23-21-43-88(98)90-61-57-79(65-100(90)113)71-30-10-5-11-31-71)59-63-96(102)111(107)95-62-58-81(112-97-50-22-20-42-87(97)89-60-56-78(64-99(89)112)70-28-8-4-9-29-70)68-101(95)114(103)108-85(72-32-12-6-13-33-72)44-26-45-86(108)73-34-14-7-15-35-73/h4-69H,1-3H3/i20D,21D,22D,23D,42D,43D,50D,51D,56D,57D,58D,59D,60D,61D,64D,65D,66D,67D,68D,69D
• InChIKey: ANAYBOPPVQDFAF-GWALZBJNSA-N
• XLogP: 27.88
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1483.77
LogP ≤ 5	27.88
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-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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 176650494) is 11-tert-butyl-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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]c1cc2c(c([2H])c1-n1c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c(-c4ccccc4)c([2H])c31)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1c([2H])c(C(C)(C)C)c([2H])c3c1B2c1cc([2H])c(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c(-c5ccccc5)c([2H])c42)c([2H])c1N3c1c(-c2cccc3ccc4ccccc4c23)cccc1-c1cccc2ccc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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 ANAYBOPPVQDFAF-GWALZBJNSA-N. The full InChI is InChI=1S/C110H75BN4/c1-110(2,3)80-66-103-107-104(67-80)115(109-93(91-46-24-38-76-54-52-74-36-16-18-40-83(74)105(76)91)48-27-49-94(109)92-47-25-39-77-55-53-75-37-17-19-41-84(75)106(77)92)102-69-82(113-98-51-23-21-43-88(98)90-61-57-79(65-100(90)113)71-30-10-5-11-31-71)59-63-96(102)111(107)95-62-58-81(112-97-50-22-20-42-87(97)89-60-56-78(64-99(89)112)70-28-8-4-9-29-70)68-101(95)114(103)108-85(72-32-12-6-13-33-72)44-26-45-86(108)73-34-14-7-15-35-73/h4-69H,1-3H3/i20D,21D,22D,23D,42D,43D,50D,51D,56D,57D,58D,59D,60D,61D,64D,65D,66D,67D,68D,69D.

What are the key properties of 11-tert-butyl-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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 1483.77 g/mol, XLogP of 27.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4,6,10,12,16,18-hexadeuterio-8-[2,6-di(phenanthren-4-yl)phenyl]-14-(2,6-diphenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-8,14-diaza-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 176650494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).