4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile

C58H46N2 — CID 140736001

About 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile

4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile (PubChem CID 140736001) has the molecular formula C58H46N2 and a molecular weight of 771.02 g/mol. Its IUPAC name is 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile
• PubChem CID: 140736001
• Molecular Formula: C58H46N2
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.37
• IUPAC Name: 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2cc3c(cc2C(C)(C)C4(C)C)-c2c(cc(-c4ccc(C#N)cc4)c4ccccc24)C3(C)C)cc1
• InChI: InChI=1S/C58H46N2/c1-55(2)47-28-43-44-29-48-46(54-40-17-13-11-15-38(40)42(27-52(54)56(48,3)4)35-22-24-36(60-9)25-23-35)31-50(44)58(7,8)57(5,6)49(43)30-45(47)53-39-16-12-10-14-37(39)41(26-51(53)55)34-20-18-33(32-59)19-21-34/h10-31H,1-8H3
• InChIKey: JIRNTHHODQFSOT-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile?

The IUPAC name of 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile (CID 140736001) is 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile.

What is the SMILES notation for 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile?

The canonical SMILES for 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2cc3c(cc2C(C)(C)C4(C)C)-c2c(cc(-c4ccc(C#N)cc4)c4ccccc24)C3(C)C)cc1.

What is the InChIKey of 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile?

The InChIKey is JIRNTHHODQFSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2/c1-55(2)47-28-43-44-29-48-46(54-40-17-13-11-15-38(40)42(27-52(54)56(48,3)4)35-22-24-36(60-9)25-23-35)31-50(44)58(7,8)57(5,6)49(43)30-45(47)53-39-16-12-10-14-37(39)41(26-51(53)55)34-20-18-33(32-59)19-21-34/h10-31H,1-8H3.

What are the key properties of 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile?

4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile has a molecular weight of 771.02 g/mol, XLogP of 15.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[31-(4-isocyanophenyl)-5,5,19,19,20,20,34,34-octamethyl-8-nonacyclo[19.15.0.02,18.04,16.06,15.09,14.023,35.024,33.025,30]hexatriaconta-1(36),2,4(16),6(15),7,9,11,13,17,21,23(35),24(33),25,27,29,31-hexadecaenyl]benzonitrile is sourced from PubChem (CID 140736001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).