4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile

C55H40N2 — CID 140736027

About 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile

4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile (PubChem CID 140736027) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile
• PubChem CID: 140736027
• Molecular Formula: C55H40N2
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.32
• IUPAC Name: 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)C(C)(C)c2cc3c(cc2-4)-c2c(cc(-c4ccc(C#N)cc4)c4ccccc24)C3(C)C)cc1
• InChI: InChI=1S/C55H40N2/c1-53(2)45-28-47-43(51-37-14-10-8-12-35(37)39(26-49(51)54(47,3)4)32-18-16-31(30-56)17-19-32)24-41(45)42-25-44-48(29-46(42)53)55(5,6)50-27-40(33-20-22-34(57-7)23-21-33)36-13-9-11-15-38(36)52(44)50/h8-29H,1-6H3
• InChIKey: ITNNWVUMTDTYTH-UHFFFAOYSA-N
• XLogP: 14.67
• 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	728.94
LogP ≤ 5	14.67
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-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile?

The IUPAC name of 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile (CID 140736027) is 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile.

What is the SMILES notation for 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile?

The canonical SMILES for 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)C(C)(C)c2cc3c(cc2-4)-c2c(cc(-c4ccc(C#N)cc4)c4ccccc24)C3(C)C)cc1.

What is the InChIKey of 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile?

The InChIKey is ITNNWVUMTDTYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2/c1-53(2)45-28-47-43(51-37-14-10-8-12-35(37)39(26-49(51)54(47,3)4)32-18-16-31(30-56)17-19-32)24-41(45)42-25-44-48(29-46(42)53)55(5,6)50-27-40(33-20-22-34(57-7)23-21-33)36-13-9-11-15-38(36)52(44)50/h8-29H,1-6H3.

What are the key properties of 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile?

4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile has a molecular weight of 728.94 g/mol, XLogP of 14.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[26-(4-isocyanophenyl)-15,15,19,19,23,23-hexamethyl-12-nonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(35),2,4(16),5(14),6,8,10,12,17,20,22(34),24(33),25,27,29,31-hexadecaenyl]benzonitrile is sourced from PubChem (CID 140736027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).