2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile

C55H32N2 — CID 156667129

About 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile

2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile (PubChem CID 156667129) has the molecular formula C55H32N2 and a molecular weight of 720.87 g/mol. Its IUPAC name is 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile
• PubChem CID: 156667129
• Molecular Formula: C55H32N2
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.26
• IUPAC Name: 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccc(C)cc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cc(C)ccc6C#N)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3c(C)ccc-2c13
• InChI: InChI=1S/C55H32N2/c1-29-14-17-33(28-56)43(24-29)52-39-21-19-36-35(44(39)26-46-37-11-5-8-32-9-6-13-41(50(32)37)54(46)52)20-22-40-45(36)27-47-38-12-7-10-34-31(3)16-18-42(51(34)38)55(47)53(40)48-25-30(2)15-23-49(48)57-4/h5-27H,1-3H3
• InChIKey: YGAAEZGZSAUWSF-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	15.43
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-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile?

The IUPAC name of 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile (CID 156667129) is 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile.

What is the SMILES notation for 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile?

The canonical SMILES for 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile is [C-]#[N+]c1ccc(C)cc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6cc(C)ccc6C#N)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3c(C)ccc-2c13.

What is the InChIKey of 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile?

The InChIKey is YGAAEZGZSAUWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2/c1-29-14-17-33(28-56)43(24-29)52-39-21-19-36-35(44(39)26-46-37-11-5-8-32-9-6-13-41(50(32)37)54(46)52)20-22-40-45(36)27-47-38-12-7-10-34-31(3)16-18-42(51(34)38)55(47)53(40)48-25-30(2)15-23-49(48)57-4/h5-27H,1-3H3.

What are the key properties of 2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile?

2-[27-(2-isocyano-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile has a molecular weight of 720.87 g/mol, XLogP of 15.43, 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-5-methylphenyl)-32-methyl-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(37),30,32,34-nonadecaenyl]-4-methylbenzonitrile is sourced from PubChem (CID 156667129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).