3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile

C99H90BN5 — CID 176649556

About 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile

3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile (PubChem CID 176649556) has the molecular formula C99H90BN5 and a molecular weight of 1365.69 g/mol. Its IUPAC name is 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile
• PubChem CID: 176649556
• Molecular Formula: C99H90BN5
• Molecular Weight: 1365.69 g/mol
• Exact Mass: 1364.76
• IUPAC Name: 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4cc(C#N)cc(-n5c6ccccc6c6ccccc65)c4)c4cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C99H90BN5/c1-95(2,3)69-41-43-79-80-44-42-70(96(4,5)6)57-89(80)103(88(79)56-69)76-59-91-93-92(60-76)105(94-81(64-31-21-17-22-32-64)54-73(99(13,14)15)55-82(94)65-33-23-18-24-34-65)87-46-40-66(63-29-19-16-20-30-63)51-84(87)100(93)83-45-39-67(68-49-71(97(7,8)9)53-72(50-68)98(10,11)12)52-90(83)104(91)75-48-62(61-101)47-74(58-75)102-85-37-27-25-35-77(85)78-36-26-28-38-86(78)102/h16-60H,1-15H3/i16D,19D,20D,29D,30D
• InChIKey: UPPMRUNAHBBIKA-IEMRWTOSSA-N
• XLogP: 24.99
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1365.69
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile?

The IUPAC name of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile (CID 176649556) is 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile?

The canonical SMILES for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4cc(C#N)cc(-n5c6ccccc6c6ccccc65)c4)c4cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile?

The InChIKey is UPPMRUNAHBBIKA-IEMRWTOSSA-N. The full InChI is InChI=1S/C99H90BN5/c1-95(2,3)69-41-43-79-80-44-42-70(96(4,5)6)57-89(80)103(88(79)56-69)76-59-91-93-92(60-76)105(94-81(64-31-21-17-22-32-64)54-73(99(13,14)15)55-82(94)65-33-23-18-24-34-65)87-46-40-66(63-29-19-16-20-30-63)51-84(87)100(93)83-45-39-67(68-49-71(97(7,8)9)53-72(50-68)98(10,11)12)52-90(83)104(91)75-48-62(61-101)47-74(58-75)102-85-37-27-25-35-77(85)78-36-26-28-38-86(78)102/h16-60H,1-15H3/i16D,19D,20D,29D,30D.

What are the key properties of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile?

3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile has a molecular weight of 1365.69 g/mol, XLogP of 24.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(2,7-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-18-(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-nonaen-8-yl]-5-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).