4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile

C58H32N4 — CID 156629960

About 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile

4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile (PubChem CID 156629960) has the molecular formula C58H32N4 and a molecular weight of 784.92 g/mol. Its IUPAC name is 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile
• PubChem CID: 156629960
• Molecular Formula: C58H32N4
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.26
• IUPAC Name: 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1c(-c2cc3c4cc5c(cc4c(-c4cc(C)c(C#N)c(C)c4C#N)cc3c3cc4c(cc23)-c2cccc3cccc-4c23)-c2cccc3cccc-5c23)cc(C)c(C#N)c1C
• InChI: InChI=1S/C58H32N4/c1-29-18-39(55(28-61)31(3)53(29)26-59)44-24-48-47-22-42-37-16-8-12-34-13-9-17-38(57(34)37)43(42)23-50(47)51(52-19-30(2)54(27-60)32(4)58(52)62-5)25-49(48)46-21-41-36-15-7-11-33-10-6-14-35(56(33)36)40(41)20-45(44)46/h6-25H,1-4H3
• InChIKey: CWBYAUWGXJMWIF-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 75.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile?

The IUPAC name of 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile (CID 156629960) is 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile is [C-]#[N+]c1c(-c2cc3c4cc5c(cc4c(-c4cc(C)c(C#N)c(C)c4C#N)cc3c3cc4c(cc23)-c2cccc3cccc-4c23)-c2cccc3cccc-5c23)cc(C)c(C#N)c1C.

What is the InChIKey of 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile?

The InChIKey is CWBYAUWGXJMWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N4/c1-29-18-39(55(28-61)31(3)53(29)26-59)44-24-48-47-22-42-37-16-8-12-34-13-9-17-38(57(34)37)43(42)23-50(47)51(52-19-30(2)54(27-60)32(4)58(52)62-5)25-49(48)46-21-41-36-15-7-11-33-10-6-14-35(56(33)36)40(41)20-45(44)46/h6-25H,1-4H3.

What are the key properties of 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile?

4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile has a molecular weight of 784.92 g/mol, XLogP of 15.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 156629960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).