3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile

C62H48N4O4 — CID 132604838

About 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile

3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile (PubChem CID 132604838) has the molecular formula C62H48N4O4 and a molecular weight of 913.09 g/mol. Its IUPAC name is 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile
• PubChem CID: 132604838
• Molecular Formula: C62H48N4O4
• Molecular Weight: 913.09 g/mol
• Exact Mass: 912.37
• IUPAC Name: 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4ccc5c6c(cc(-c7cccc(C#N)c7)c(c7c(-c8cccc(C#N)c8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
• InChI: InChI=1S/C62H48N4O4/c1-31(2)39-17-11-18-40(32(3)4)57(39)65-59(67)45-23-21-43-44-22-24-46-52-50(62(70)66(60(46)68)58-41(33(5)6)19-12-20-42(58)34(7)8)28-48(38-16-10-14-36(26-38)30-64)56(54(44)52)55-47(37-15-9-13-35(25-37)29-63)27-49(61(65)69)51(45)53(43)55/h9-28,31-34H,1-8H3
• InChIKey: NEJNZMXWOASZKG-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 122.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile?

The IUPAC name of 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile (CID 132604838) is 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile.

What is the SMILES notation for 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile?

The canonical SMILES for 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4ccc5c6c(cc(-c7cccc(C#N)c7)c(c7c(-c8cccc(C#N)c8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.

What is the InChIKey of 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile?

The InChIKey is NEJNZMXWOASZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N4O4/c1-31(2)39-17-11-18-40(32(3)4)57(39)65-59(67)45-23-21-43-44-22-24-46-52-50(62(70)66(60(46)68)58-41(33(5)6)19-12-20-42(58)34(7)8)28-48(38-16-10-14-36(26-38)30-64)56(54(44)52)55-47(37-15-9-13-35(25-37)29-63)27-49(61(65)69)51(45)53(43)55/h9-28,31-34H,1-8H3.

What are the key properties of 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile?

3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile has a molecular weight of 913.09 g/mol, XLogP of 14.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile is sourced from PubChem (CID 132604838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).