3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile

C66H44N4 — CID 156629955

About 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile

3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile (PubChem CID 156629955) has the molecular formula C66H44N4 and a molecular weight of 893.11 g/mol. Its IUPAC name is 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile
• PubChem CID: 156629955
• Molecular Formula: C66H44N4
• Molecular Weight: 893.11 g/mol
• Exact Mass: 892.36
• IUPAC Name: 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2cc3c4cc5c(cc4c(-c4cc(C#N)cc(C6CCCCC6)c4[N+]#[C-])cc3c3cc4c(cc23)-c2cccc3cccc-4c23)-c2cccc3cccc-5c23)c(C#N)c(C2CCCCC2)c1
• InChI: InChI=1S/C66H44N4/c1-69-42-27-47(38-13-5-3-6-14-38)63(36-68)49(28-42)54-33-58-57-31-52-45-23-11-19-41-20-12-24-46(65(41)45)53(52)32-60(57)61(62-26-37(35-67)25-48(66(62)70-2)39-15-7-4-8-16-39)34-59(58)56-30-51-44-22-10-18-40-17-9-21-43(64(40)44)50(51)29-55(54)56/h9-12,17-34,38-39H,3-8,13-16H2
• InChIKey: YUUHCADTCDTZIG-UHFFFAOYSA-N
• XLogP: 19.02
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.11
LogP ≤ 5	19.02
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 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile?

The IUPAC name of 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile (CID 156629955) is 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile.

What is the SMILES notation for 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile?

The canonical SMILES for 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-c2cc3c4cc5c(cc4c(-c4cc(C#N)cc(C6CCCCC6)c4[N+]#[C-])cc3c3cc4c(cc23)-c2cccc3cccc-4c23)-c2cccc3cccc-5c23)c(C#N)c(C2CCCCC2)c1.

What is the InChIKey of 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile?

The InChIKey is YUUHCADTCDTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4/c1-69-42-27-47(38-13-5-3-6-14-38)63(36-68)49(28-42)54-33-58-57-31-52-45-23-11-19-41-20-12-24-46(65(41)45)53(52)32-60(57)61(62-26-37(35-67)25-48(66(62)70-2)39-15-7-4-8-16-39)34-59(58)56-30-51-44-22-10-18-40-17-9-21-43(64(40)44)50(51)29-55(54)56/h9-12,17-34,38-39H,3-8,13-16H2.

What are the key properties of 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile?

3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile has a molecular weight of 893.11 g/mol, XLogP of 19.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[25-(2-cyano-3-cyclohexyl-5-isocyanophenyl)-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]-5-cyclohexyl-4-isocyanobenzonitrile is sourced from PubChem (CID 156629955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).