4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile

C43H21N3 — CID 123275587

About 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile

4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile (PubChem CID 123275587) has the molecular formula C43H21N3 and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile
• PubChem CID: 123275587
• Molecular Formula: C43H21N3
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.17
• IUPAC Name: 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c(-c1ccc(C#N)cc1)cc1c3cc4c(cc3c(-c3ccc(C#N)cc3)cc21)-c1cccc2cccc-4c12
• InChI: InChI=1S/C43H21N3/c1-46-30-16-17-31-36(18-30)34(27-12-8-25(23-44)9-13-27)20-41-37(31)19-35(28-14-10-26(24-45)11-15-28)40-21-38-32-6-2-4-29-5-3-7-33(43(29)32)39(38)22-42(40)41/h2-22H
• InChIKey: CJDQCCGDRCKMHW-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 51.94 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	11.57
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-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile?

The IUPAC name of 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile (CID 123275587) is 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile.

What is the SMILES notation for 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile?

The canonical SMILES for 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c(-c1ccc(C#N)cc1)cc1c3cc4c(cc3c(-c3ccc(C#N)cc3)cc21)-c1cccc2cccc-4c12.

What is the InChIKey of 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile?

The InChIKey is CJDQCCGDRCKMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21N3/c1-46-30-16-17-31-36(18-30)34(27-12-8-25(23-44)9-13-27)20-41-37(31)19-35(28-14-10-26(24-45)11-15-28)40-21-38-32-6-2-4-29-5-3-7-33(43(29)32)39(38)22-42(40)41/h2-22H.

What are the key properties of 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile?

4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile has a molecular weight of 579.66 g/mol, XLogP of 11.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile is sourced from PubChem (CID 123275587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).