2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile

C47H25N3 — CID 123608803

About 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile

2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile (PubChem CID 123608803) has the molecular formula C47H25N3 and a molecular weight of 631.74 g/mol. Its IUPAC name is 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
• PubChem CID: 123608803
• Molecular Formula: C47H25N3
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.20
• IUPAC Name: 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1cc2c3ccccc3c(-c3ccccc3C#N)cc2c2cc3c(cc12)-c1cccc2c(-c4ccccn4)ccc-3c12
• InChI: InChI=1S/C47H25N3/c1-49-45-18-7-6-15-32(45)39-24-38-31-14-5-4-13-30(31)37(29-12-3-2-11-28(29)27-48)23-42(38)44-26-41-36-21-20-33(46-19-8-9-22-50-46)34-16-10-17-35(47(34)36)40(41)25-43(39)44/h2-26H
• InChIKey: YOHMOKJDHJQQMT-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 41.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	12.77
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 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile?

The IUPAC name of 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile (CID 123608803) is 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile.

What is the SMILES notation for 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile?

The canonical SMILES for 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc2c3ccccc3c(-c3ccccc3C#N)cc2c2cc3c(cc12)-c1cccc2c(-c4ccccn4)ccc-3c12.

What is the InChIKey of 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile?

The InChIKey is YOHMOKJDHJQQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N3/c1-49-45-18-7-6-15-32(45)39-24-38-31-14-5-4-13-30(31)37(29-12-3-2-11-28(29)27-48)23-42(38)44-26-41-36-21-20-33(46-19-8-9-22-50-46)34-16-10-17-35(47(34)36)40(41)25-43(39)44/h2-26H.

What are the key properties of 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile?

2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile has a molecular weight of 631.74 g/mol, XLogP of 12.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16-(2-isocyanophenyl)-25-pyridin-2-yl-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenyl]benzonitrile is sourced from PubChem (CID 123608803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).