26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene

C42H34N6O+2 — CID 160631242

About 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene

26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene (PubChem CID 160631242) has the molecular formula C42H34N6O+2 and a molecular weight of 638.78 g/mol. Its IUPAC name is 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene
• PubChem CID: 160631242
• Molecular Formula: C42H34N6O+2
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.28
• IUPAC Name: 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene
• SMILES: Cc1cc(C)n(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6-4)Oc4ccc6c7ccccc7n(c6c43)-c3cc(C(C)(C)C)cc[n+]35)cc2)n1
• InChI: InChI=1S/C42H34N6O/c1-25-21-26(2)48(43-25)30-15-13-27(14-16-30)28-23-45-34-11-8-12-35-38(34)42(46(45)24-28)39-36(49-35)18-17-32-31-9-6-7-10-33(31)47(40(32)39)37-22-29(41(3,4)5)19-20-44(37)42/h6-24H,1-5H3/q+2
• InChIKey: SUJMVFWKNUOTPU-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 44.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene?

The IUPAC name of 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene (CID 160631242) is 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene.

What is the SMILES notation for 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene?

The canonical SMILES for 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene is Cc1cc(C)n(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6-4)Oc4ccc6c7ccccc7n(c6c43)-c3cc(C(C)(C)C)cc[n+]35)cc2)n1.

What is the InChIKey of 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene?

The InChIKey is SUJMVFWKNUOTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6O/c1-25-21-26(2)48(43-25)30-15-13-27(14-16-30)28-23-45-34-11-8-12-35-38(34)42(46(45)24-28)39-36(49-35)18-17-32-31-9-6-7-10-33(31)47(40(32)39)37-22-29(41(3,4)5)19-20-44(37)42/h6-24H,1-5H3/q+2.

What are the key properties of 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene?

26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene has a molecular weight of 638.78 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene is sourced from PubChem (CID 160631242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).