11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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

C95H95BN4 — CID 171443957

About 11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 171443957) has the molecular formula C95H95BN4 and a molecular weight of 1308.68 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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: 171443957
• Molecular Formula: C95H95BN4
• Molecular Weight: 1308.68 g/mol
• Exact Mass: 1307.80
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)n2)c([2H])c1[2H]
• InChI: InChI=1S/C95H95BN4/c1-90(2,3)65-43-48-80-74(51-65)75-52-66(91(4,5)6)44-49-81(75)98(80)70-45-47-78-83(59-70)100(89-73(63-38-29-22-30-39-63)55-68(93(10,11)12)56-76(89)79-40-31-41-86(97-79)95(16,17)18)85-58-69(94(13,14)15)57-84-87(85)96(78)77-46-42-64(60-32-23-19-24-33-60)50-82(77)99(84)88-71(61-34-25-20-26-35-61)53-67(92(7,8)9)54-72(88)62-36-27-21-28-37-62/h19-59H,1-18H3/i19D,23D,24D,32D,33D
• InChIKey: GIDNLWZVYHWMJA-JISBUHJESA-N
• XLogP: 24.38
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1308.68
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 171443957) is 11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)n2)c([2H])c1[2H].

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 GIDNLWZVYHWMJA-JISBUHJESA-N. The full InChI is InChI=1S/C95H95BN4/c1-90(2,3)65-43-48-80-74(51-65)75-52-66(91(4,5)6)44-49-81(75)98(80)70-45-47-78-83(59-70)100(89-73(63-38-29-22-30-39-63)55-68(93(10,11)12)56-76(89)79-40-31-41-86(97-79)95(16,17)18)85-58-69(94(13,14)15)57-84-87(85)96(78)77-46-42-64(60-32-23-19-24-33-60)50-82(77)99(84)88-71(61-34-25-20-26-35-61)53-67(92(7,8)9)54-72(88)62-36-27-21-28-37-62/h19-59H,1-18H3/i19D,23D,24D,32D,33D.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 1308.68 g/mol, XLogP of 24.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-tert-butyl-2-(6-tert-butyl-2-pyridinyl)-6-phenylphenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 171443957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).