9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile

C89H74BN3O2S — CID 169030387

About 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile

9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile (PubChem CID 169030387) has the molecular formula C89H74BN3O2S and a molecular weight of 1264.49 g/mol. Its IUPAC name is 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile
• PubChem CID: 169030387
• Molecular Formula: C89H74BN3O2S
• Molecular Weight: 1264.49 g/mol
• Exact Mass: 1263.58
• IUPAC Name: 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C#N)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccc5c(c4)oc4ccccc45)cccc1-c1ccc4c(c1)oc1ccccc14)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1S2
• InChI: InChI=1S/C89H74BN3O2S/c1-86(2,3)59-39-57(40-60(47-59)87(4,5)6)53-31-36-76-72(43-53)90-73-44-54(58-41-61(88(7,8)9)48-62(42-58)89(10,11)12)32-37-82(73)96-83-50-63(92-74-25-16-13-20-66(74)71-38-52(51-91)28-35-75(71)92)49-77(84(83)90)93(76)85-64(55-29-33-69-67-21-14-17-26-78(67)94-80(69)45-55)23-19-24-65(85)56-30-34-70-68-22-15-18-27-79(68)95-81(70)46-56/h13-50H,1-12H3/i13D,16D,20D,25D
• InChIKey: UJXIYIYZEQIHFF-BMGCHCLGSA-N
• XLogP: 23.08
• TPSA: 58.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.49
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile (CID 169030387) is 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C#N)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccc5c(c4)oc4ccccc45)cccc1-c1ccc4c(c1)oc1ccccc14)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1S2.

What is the InChIKey of 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile?

The InChIKey is UJXIYIYZEQIHFF-BMGCHCLGSA-N. The full InChI is InChI=1S/C89H74BN3O2S/c1-86(2,3)59-39-57(40-60(47-59)87(4,5)6)53-31-36-76-72(43-53)90-73-44-54(58-41-61(88(7,8)9)48-62(42-58)89(10,11)12)32-37-82(73)96-83-50-63(92-74-25-16-13-20-66(74)71-38-52(51-91)28-35-75(71)92)49-77(84(83)90)93(76)85-64(55-29-33-69-67-21-14-17-26-78(67)94-80(69)45-55)23-19-24-65(85)56-30-34-70-68-22-15-18-27-79(68)95-81(70)46-56/h13-50H,1-12H3/i13D,16D,20D,25D.

What are the key properties of 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile?

9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile has a molecular weight of 1264.49 g/mol, XLogP of 23.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4,18-bis(3,5-ditert-butylphenyl)-14-[2,6-di(dibenzofuran-3-yl)phenyl]-8-thia-14-aza-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-11-yl]-5,6,7,8-tetradeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 169030387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).