11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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

C110H100BN3 — CID 169076564

About 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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 169076564) has the molecular formula C110H100BN3 and a molecular weight of 1478.87 g/mol. Its IUPAC name is 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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: 169076564
• Molecular Formula: C110H100BN3
• Molecular Weight: 1478.87 g/mol
• Exact Mass: 1477.83
• IUPAC Name: 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)cc1B3c1cc(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C110H100BN3/c1-106(2,3)83-54-57-98-94(68-83)93-46-28-29-51-97(93)112(98)88-69-101-103-102(70-88)114(105-91(73-38-24-18-25-39-73)49-33-50-92(105)74-40-26-19-27-41-74)100-56-53-80(76-43-31-45-78(59-76)82-62-86(109(10,11)12)67-87(63-82)110(13,14)15)65-96(100)111(103)95-64-79(75-42-30-44-77(58-75)81-60-84(107(4,5)6)66-85(61-81)108(7,8)9)52-55-99(95)113(101)104-89(71-34-20-16-21-35-71)47-32-48-90(104)72-36-22-17-23-37-72/h16-70H,1-15H3/i28D,29D,46D,51D
• InChIKey: VFPSCUZFQKGGNV-XMTJUHOZSA-N
• XLogP: 28.69
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1478.87
LogP ≤ 5	28.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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 169076564) is 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)cc1B3c1cc(-c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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 VFPSCUZFQKGGNV-XMTJUHOZSA-N. The full InChI is InChI=1S/C110H100BN3/c1-106(2,3)83-54-57-98-94(68-83)93-46-28-29-51-97(93)112(98)88-69-101-103-102(70-88)114(105-91(73-38-24-18-25-39-73)49-33-50-92(105)74-40-26-19-27-41-74)100-56-53-80(76-43-31-45-78(59-76)82-62-86(109(10,11)12)67-87(63-82)110(13,14)15)65-96(100)111(103)95-64-79(75-42-30-44-77(58-75)81-60-84(107(4,5)6)66-85(61-81)108(7,8)9)52-55-99(95)113(101)104-89(71-34-20-16-21-35-71)47-32-48-90(104)72-36-22-17-23-37-72/h16-70H,1-15H3/i28D,29D,46D,51D.

What are the key properties of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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 1478.87 g/mol, XLogP of 28.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(2,6-diphenylphenyl)-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 169076564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).