9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C67H56BN3O — CID 171436610

About 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 171436610) has the molecular formula C67H56BN3O and a molecular weight of 937.06 g/mol. Its IUPAC name is 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 171436610
• Molecular Formula: C67H56BN3O
• Molecular Weight: 937.06 g/mol
• Exact Mass: 936.50
• IUPAC Name: 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1cc2c3c(c1)-n1c4ccccc4c4ccccc4c4ccccc4c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c41)B3c1ccc(C(C)(C)C)cc1O2
• InChI: InChI=1S/C67H56BN3O/c1-65(2,3)43-27-28-55-61(36-43)72-62-38-46(70-57-24-16-15-23-52(57)53-30-40(39-69)26-29-59(53)70)37-60-63(62)68(55)56-34-42(41-31-44(66(4,5)6)35-45(32-41)67(7,8)9)33-54-50-21-13-11-19-48(50)47-18-10-12-20-49(47)51-22-14-17-25-58(51)71(60)64(54)56/h10-38H,1-9H3/i15D,16D,23D,24D,26D,29D,30D
• InChIKey: KROMLORILMXIKT-MHPOKHSSSA-N
• XLogP: 15.68
• TPSA: 42.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.06
LogP ≤ 5	15.68
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 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 171436610) is 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1cc2c3c(c1)-n1c4ccccc4c4ccccc4c4ccccc4c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c41)B3c1ccc(C(C)(C)C)cc1O2.

What is the InChIKey of 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is KROMLORILMXIKT-MHPOKHSSSA-N. The full InChI is InChI=1S/C67H56BN3O/c1-65(2,3)43-27-28-55-61(36-43)72-62-38-46(70-57-24-16-15-23-52(57)53-30-40(39-69)26-29-59(53)70)37-60-63(62)68(55)56-34-42(41-31-44(66(4,5)6)35-45(32-41)67(7,8)9)33-54-50-21-13-11-19-48(50)47-18-10-12-20-49(47)51-22-14-17-25-58(51)71(60)64(54)56/h10-38H,1-9H3/i15D,16D,23D,24D,26D,29D,30D.

What are the key properties of 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 937.06 g/mol, XLogP of 15.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 171436610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).