4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile

C56H34N2S4 — CID 164933318

About 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile

4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile (PubChem CID 164933318) has the molecular formula C56H34N2S4 and a molecular weight of 863.17 g/mol. Its IUPAC name is 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile
• PubChem CID: 164933318
• Molecular Formula: C56H34N2S4
• Molecular Weight: 863.17 g/mol
• Exact Mass: 862.16
• IUPAC Name: 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile
• SMILES: CSc1cc2c3c(cc(SC)cc3c1)-c1cc3c(cc1-2)c(-c1ccc(C#N)cc1)cc1c2cc4c(cc2c(-c2ccc(C#N)cc2)cc31)-c1cc(SC)cc2cc(SC)cc-4c12
• InChI: InChI=1S/C56H34N2S4/c1-59-35-13-33-15-37(61-3)19-53-49-25-45-41(23-47(49)51(17-35)55(33)53)39(31-9-5-29(27-57)6-10-31)21-44-43(45)22-40(32-11-7-30(28-58)8-12-32)42-24-48-50(26-46(42)44)54-20-38(62-4)16-34-14-36(60-2)18-52(48)56(34)54/h5-26H,1-4H3
• InChIKey: LTFJNCICKRHVCF-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 47.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.17
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile?

The IUPAC name of 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile (CID 164933318) is 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile.

What is the SMILES notation for 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile?

The canonical SMILES for 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile is CSc1cc2c3c(cc(SC)cc3c1)-c1cc3c(cc1-2)c(-c1ccc(C#N)cc1)cc1c2cc4c(cc2c(-c2ccc(C#N)cc2)cc31)-c1cc(SC)cc2cc(SC)cc-4c12.

What is the InChIKey of 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile?

The InChIKey is LTFJNCICKRHVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S4/c1-59-35-13-33-15-37(61-3)19-53-49-25-45-41(23-47(49)51(17-35)55(33)53)39(31-9-5-29(27-57)6-10-31)21-44-43(45)22-40(32-11-7-30(28-58)8-12-32)42-24-48-50(26-46(42)44)54-20-38(62-4)16-34-14-36(60-2)18-52(48)56(34)54/h5-26H,1-4H3.

What are the key properties of 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile?

4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile has a molecular weight of 863.17 g/mol, XLogP of 16.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[25-(4-cyanophenyl)-13,17,31,35-tetrakis(methylsulfanyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(37),2,4,6,8(22),9,11,13,15,17,19(38),20,23,25,27,29,31,33,35-nonadecaenyl]benzonitrile is sourced from PubChem (CID 164933318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).