(E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile

C60H40N2 — CID 89257577

About (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile

(E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile (PubChem CID 89257577) has the molecular formula C60H40N2 and a molecular weight of 788.99 g/mol. Its IUPAC name is (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile.

Molecular Properties

• Compound Name: (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile
• PubChem CID: 89257577
• Molecular Formula: C60H40N2
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.32
• IUPAC Name: (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile
• SMILES: C/C(C#N)=C\C(C#N)=C/C=C(\C)c1cc(C)c(-c2ccc3c4c(-c5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5ccccc5)c4c4cccc2c43)c(C)c1
• InChI: InChI=1S/C60H40N2/c1-35(33-61)29-39(34-62)26-25-36(2)42-30-37(3)53(38(4)31-42)47-27-28-50-56-46(47)22-14-24-49(56)59-54(40-15-7-5-8-16-40)52-32-51-44-20-12-11-19-43(44)45-21-13-23-48(57(45)51)58(52)55(60(50)59)41-17-9-6-10-18-41/h5-32H,1-4H3/b35-29+,36-25+,39-26+
• InChIKey: BMRMSGXBDABLIS-GNQUWTLASA-N
• XLogP: 16.58
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile?

The IUPAC name of (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile (CID 89257577) is (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile.

What is the SMILES notation for (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile?

The canonical SMILES for (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile is C/C(C#N)=C\C(C#N)=C/C=C(\C)c1cc(C)c(-c2ccc3c4c(-c5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5ccccc5)c4c4cccc2c43)c(C)c1.

What is the InChIKey of (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile?

The InChIKey is BMRMSGXBDABLIS-GNQUWTLASA-N. The full InChI is InChI=1S/C60H40N2/c1-35(33-61)29-39(34-62)26-25-36(2)42-30-37(3)53(38(4)31-42)47-27-28-50-56-46(47)22-14-24-49(56)59-54(40-15-7-5-8-16-40)52-32-51-44-20-12-11-19-43(44)45-21-13-23-48(57(45)51)58(52)55(60(50)59)41-17-9-6-10-18-41/h5-32H,1-4H3/b35-29+,36-25+,39-26+.

What are the key properties of (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile?

(E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile has a molecular weight of 788.99 g/mol, XLogP of 16.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4E)-4-[(E)-3-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]but-2-enylidene]-2-methylpent-2-enedinitrile is sourced from PubChem (CID 89257577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).