4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile

C₄₄H₂₀N₄ — CID 156630025

About 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile

4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile (PubChem CID 156630025) has the molecular formula C₄₄H₂₀N₄ and a molecular weight of 604.67 g/mol. Its IUPAC name is 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile
• PubChem CID: 156630025
• Molecular Formula: C₄₄H₂₀N₄
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.17
• IUPAC Name: 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3[N+]#[C-])cc2c2ccccc12)-c1cccc2cccc-4c12
• InChI: InChI=1S/C44H20N4/c1-47-42-17-25(23-45)13-15-30(42)34-19-39-35(29-10-4-3-9-28(29)34)20-36(31-16-14-26(24-46)18-43(31)48-2)40-21-37-32-11-5-7-27-8-6-12-33(44(27)32)38(37)22-41(39)40/h3-22H
• InChIKey: PFCUGUPBJZBYPL-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	12.13
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 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile (CID 156630025) is 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3[N+]#[C-])cc2c2ccccc12)-c1cccc2cccc-4c12.

What is the InChIKey of 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile?

The InChIKey is PFCUGUPBJZBYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20N4/c1-47-42-17-25(23-45)13-15-30(42)34-19-39-35(29-10-4-3-9-28(29)34)20-36(31-16-14-26(24-46)18-43(31)48-2)40-21-37-32-11-5-7-27-8-6-12-33(44(27)32)38(37)22-41(39)40/h3-22H.

What are the key properties of 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile?

4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile has a molecular weight of 604.67 g/mol, XLogP of 12.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[16-(4-cyano-2-isocyanophenyl)-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaenyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 156630025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156630025 — identifiers, structure, computed properties (public domain)

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