26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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

C48H38N4O+2 — CID 157450975

About 26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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 157450975) has the molecular formula C48H38N4O+2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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: 157450975
• Molecular Formula: C48H38N4O+2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.30
• IUPAC Name: 26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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: Cc1c(CC#Cc2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cc(C(C)(C)C)cc[n+]21)O3
• InChI: InChI=1S/C48H38N4O/c1-30-36(17-11-13-32-21-23-34(24-22-32)33-14-7-6-8-15-33)31(2)52-48-44-40(51(30)52)19-12-20-41(44)53-42-26-25-38-37-16-9-10-18-39(37)50(46(38)45(42)48)43-29-35(47(3,4)5)27-28-49(43)48/h6-10,12,14-16,18-29H,17H2,1-5H3/q+2
• InChIKey: WDDLDCUWAMPXCJ-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 26.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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 157450975) is 26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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 Cc1c(CC#Cc2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cc(C(C)(C)C)cc[n+]21)O3.

What is the InChIKey of 26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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 WDDLDCUWAMPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O/c1-30-36(17-11-13-32-21-23-34(24-22-32)33-14-7-6-8-15-33)31(2)52-48-44-40(51(30)52)19-12-20-41(44)53-42-26-25-38-37-16-9-10-18-39(37)50(46(38)45(42)48)43-29-35(47(3,4)5)27-28-49(43)48/h6-10,12,14-16,18-29H,17H2,1-5H3/q+2.

What are the key properties of 26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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 686.86 g/mol, XLogP of 9.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-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 157450975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).