6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile

C67H56BN3O — CID 171436595

About 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile

6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile (PubChem CID 171436595) has the molecular formula C67H56BN3O and a molecular weight of 930.02 g/mol. Its IUPAC name is 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile
• PubChem CID: 171436595
• Molecular Formula: C67H56BN3O
• Molecular Weight: 930.02 g/mol
• Exact Mass: 929.45
• IUPAC Name: 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile
• SMILES: CC(C)(C)c1cccc(-c2cc3c4c(c2)c2ccccc2c2ccccc2c2ccccc2n4-c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C#N)cc5c5cc(C(C)(C)C)ccc53)cc2O4)c1
• InChI: InChI=1S/C67H56BN3O/c1-65(2,3)43-18-16-17-41(32-43)42-33-54-50-22-13-11-20-48(50)47-19-10-12-21-49(47)51-23-14-15-24-57(51)71-60-36-45(67(7,8)9)37-62-63(60)68(56(34-42)64(54)71)55-28-27-46(38-61(55)72-62)70-58-29-25-40(39-69)31-52(58)53-35-44(66(4,5)6)26-30-59(53)70/h10-38H,1-9H3
• InChIKey: HABNZWYLCWRGNK-UHFFFAOYSA-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	930.02
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 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile?

The IUPAC name of 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile (CID 171436595) is 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile?

The canonical SMILES for 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile is CC(C)(C)c1cccc(-c2cc3c4c(c2)c2ccccc2c2ccccc2c2ccccc2n4-c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C#N)cc5c5cc(C(C)(C)C)ccc53)cc2O4)c1.

What is the InChIKey of 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile?

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

What are the key properties of 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile?

6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile has a molecular weight of 930.02 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 6-tert-butyl-9-[23-tert-butyl-36-(3-tert-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-29-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 171436595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).