2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile

C56H34N2 — CID 156667044

About 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile

2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile (PubChem CID 156667044) has the molecular formula C56H34N2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile
• PubChem CID: 156667044
• Molecular Formula: C56H34N2
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.27
• IUPAC Name: 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile
• SMILES: [C-]#[N+]c1cc(C)c(C)cc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cc(C)c(C)cc6C#N)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13
• InChI: InChI=1S/C56H34N2/c1-29-22-35(28-57)44(23-30(29)2)53-40-20-18-37-36(45(40)26-47-38-14-6-10-33-12-8-16-42(51(33)38)55(47)53)19-21-41-46(37)27-48-39-15-7-11-34-13-9-17-43(52(34)39)56(48)54(41)49-24-31(3)32(4)25-50(49)58-5/h6-27H,1-4H3
• InChIKey: HLJDCJUXSMEZNN-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile?

The IUPAC name of 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile (CID 156667044) is 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile.

What is the SMILES notation for 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile?

The canonical SMILES for 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile is [C-]#[N+]c1cc(C)c(C)cc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cc(C)c(C)cc6C#N)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13.

What is the InChIKey of 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile?

The InChIKey is HLJDCJUXSMEZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2/c1-29-22-35(28-57)44(23-30(29)2)53-40-20-18-37-36(45(40)26-47-38-14-6-10-33-12-8-16-42(51(33)38)55(47)53)19-21-41-46(37)27-48-39-15-7-11-34-13-9-17-43(52(34)39)56(48)54(41)49-24-31(3)32(4)25-50(49)58-5/h6-27H,1-4H3.

What are the key properties of 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile?

2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile has a molecular weight of 734.90 g/mol, XLogP of 15.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[27-(2-isocyano-4,5-dimethylphenyl)-9-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(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4,5-dimethylbenzonitrile is sourced from PubChem (CID 156667044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).