4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile

C62H64N4O4 — CID 101498126

About 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile

4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile (PubChem CID 101498126) has the molecular formula C62H64N4O4 and a molecular weight of 929.22 g/mol. Its IUPAC name is 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile
• PubChem CID: 101498126
• Molecular Formula: C62H64N4O4
• Molecular Weight: 929.22 g/mol
• Exact Mass: 928.49
• IUPAC Name: 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile
• SMILES: CCCCCCCCCCCCN1C(=O)c2ccc3c4c(-c5ccc(C#N)cc5)cc5c6c(ccc(c7c(-c8ccc(C#N)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCCCCCC)C5=O
• InChI: InChI=1S/C62H64N4O4/c1-3-5-7-9-11-13-15-17-19-21-35-65-59(67)47-33-31-45-54-50(44-29-25-42(40-64)26-30-44)38-52-56-48(60(68)66(62(52)70)36-22-20-18-16-14-12-10-8-6-4-2)34-32-46(58(54)56)53-49(43-27-23-41(39-63)24-28-43)37-51(61(65)69)55(47)57(45)53/h23-34,37-38H,3-22,35-36H2,1-2H3
• InChIKey: RDHFFCXQFTVFJK-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 122.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.22
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile?

The IUPAC name of 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile (CID 101498126) is 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile.

What is the SMILES notation for 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile?

The canonical SMILES for 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile is CCCCCCCCCCCCN1C(=O)c2ccc3c4c(-c5ccc(C#N)cc5)cc5c6c(ccc(c7c(-c8ccc(C#N)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCCCCCC)C5=O.

What is the InChIKey of 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile?

The InChIKey is RDHFFCXQFTVFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N4O4/c1-3-5-7-9-11-13-15-17-19-21-35-65-59(67)47-33-31-45-54-50(44-29-25-42(40-64)26-30-44)38-52-56-48(60(68)66(62(52)70)36-22-20-18-16-14-12-10-8-6-4-2)34-32-46(58(54)56)53-49(43-27-23-41(39-63)24-28-43)37-51(61(65)69)55(47)57(45)53/h23-34,37-38H,3-22,35-36H2,1-2H3.

What are the key properties of 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile?

4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile has a molecular weight of 929.22 g/mol, XLogP of 15.85, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile is sourced from PubChem (CID 101498126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).