26-tert-butyl-4-(4-phenylphenyl)-12-oxa-3,6,23-triaza-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

C42H31N5O+2 — CID 158019840

About 26-tert-butyl-4-(4-phenylphenyl)-12-oxa-3,6,23-triaza-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-phenylphenyl)-12-oxa-3,6,23-triaza-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 158019840) has the molecular formula C42H31N5O+2 and a molecular weight of 621.74 g/mol. Its IUPAC name is 26-tert-butyl-4-(4-phenylphenyl)-12-oxa-3,6,23-triaza-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-phenylphenyl)-12-oxa-3,6,23-triaza-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: 158019840
• Molecular Formula: C42H31N5O+2
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.25
• IUPAC Name: 26-tert-butyl-4-(4-phenylphenyl)-12-oxa-3,6,23-triaza-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: CC(C)(C)c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(cccc2-n2cc(-c3ccc(-c5ccccc5)cc3)n[n+]21)O4
• InChI: InChI=1S/C42H31N5O/c1-41(2,3)29-22-23-44-37(24-29)46-33-13-8-7-12-30(33)31-20-21-36-39(40(31)46)42(44)38-34(14-9-15-35(38)48-36)45-25-32(43-47(42)45)28-18-16-27(17-19-28)26-10-5-4-6-11-26/h4-25H,1-3H3/q+2
• InChIKey: PRDQVSGVIWVXPQ-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 39.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-phenylphenyl)-12-oxa-3,6,23-triaza-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-phenylphenyl)-12-oxa-3,6,23-triaza-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 158019840) is 26-tert-butyl-4-(4-phenylphenyl)-12-oxa-3,6,23-triaza-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-phenylphenyl)-12-oxa-3,6,23-triaza-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-phenylphenyl)-12-oxa-3,6,23-triaza-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 CC(C)(C)c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(cccc2-n2cc(-c3ccc(-c5ccccc5)cc3)n[n+]21)O4.

What is the InChIKey of 26-tert-butyl-4-(4-phenylphenyl)-12-oxa-3,6,23-triaza-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 PRDQVSGVIWVXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5O/c1-41(2,3)29-22-23-44-37(24-29)46-33-13-8-7-12-30(33)31-20-21-36-39(40(31)46)42(44)38-34(14-9-15-35(38)48-36)45-25-32(43-47(42)45)28-18-16-27(17-19-28)26-10-5-4-6-11-26/h4-25H,1-3H3/q+2.

What are the key properties of 26-tert-butyl-4-(4-phenylphenyl)-12-oxa-3,6,23-triaza-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-phenylphenyl)-12-oxa-3,6,23-triaza-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 621.74 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-4-(4-phenylphenyl)-12-oxa-3,6,23-triaza-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 158019840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).