2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile

C54H30N2O — CID 160810169

About 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile

2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile (PubChem CID 160810169) has the molecular formula C54H30N2O and a molecular weight of 722.85 g/mol. Its IUPAC name is 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile
• PubChem CID: 160810169
• Molecular Formula: C54H30N2O
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.24
• IUPAC Name: 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccc(OC)cc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cc(C)ccc6C#N)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13
• InChI: InChI=1S/C54H30N2O/c1-29-16-17-32(28-55)42(24-29)51-38-21-19-35-34(43(38)26-45-36-12-4-8-30-10-6-14-40(49(30)36)53(45)51)20-22-39-44(35)27-46-37-13-5-9-31-11-7-15-41(50(31)37)54(46)52(39)47-25-33(57-3)18-23-48(47)56-2/h4-27H,1,3H3
• InChIKey: MIOXAWFGIPAHEF-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-5-methoxyphenyl)-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-methylbenzonitrile?

The IUPAC name of 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile (CID 160810169) is 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile.

What is the SMILES notation for 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile?

The canonical SMILES for 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile is [C-]#[N+]c1ccc(OC)cc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cc(C)ccc6C#N)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13.

What is the InChIKey of 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile?

The InChIKey is MIOXAWFGIPAHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N2O/c1-29-16-17-32(28-55)42(24-29)51-38-21-19-35-34(43(38)26-45-36-12-4-8-30-10-6-14-40(49(30)36)53(45)51)20-22-39-44(35)27-46-37-13-5-9-31-11-7-15-41(50(31)37)54(46)52(39)47-25-33(57-3)18-23-48(47)56-2/h4-27H,1,3H3.

What are the key properties of 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile?

2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile has a molecular weight of 722.85 g/mol, XLogP of 14.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[27-(2-isocyano-5-methoxyphenyl)-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-methylbenzonitrile is sourced from PubChem (CID 160810169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).