4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine

C45H28N2 — CID 140769471

About 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine

4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine (PubChem CID 140769471) has the molecular formula C45H28N2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine.

Molecular Properties

• Compound Name: 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine
• PubChem CID: 140769471
• Molecular Formula: C45H28N2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.23
• IUPAC Name: 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine
• SMILES: [C-]#[N+]c1cc(-c2cccc(-c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)C4(c3ccccc3)c3ccccc3)c2)ccn1
• InChI: InChI=1S/C45H28N2/c1-46-42-28-32(25-26-47-42)31-14-12-15-33(27-31)39-29-41-44(38-22-11-10-21-37(38)39)43-36-20-9-8-13-30(36)23-24-40(43)45(41,34-16-4-2-5-17-34)35-18-6-3-7-19-35/h2-29H
• InChIKey: RFNKLADLVGMGGF-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 17.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	11.64
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-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine?

The IUPAC name of 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine (CID 140769471) is 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine.

What is the SMILES notation for 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine?

The canonical SMILES for 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine is [C-]#[N+]c1cc(-c2cccc(-c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)C4(c3ccccc3)c3ccccc3)c2)ccn1.

What is the InChIKey of 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine?

The InChIKey is RFNKLADLVGMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2/c1-46-42-28-32(25-26-47-42)31-14-12-15-33(27-31)39-29-41-44(38-22-11-10-21-37(38)39)43-36-20-9-8-13-30(36)23-24-40(43)45(41,34-16-4-2-5-17-34)35-18-6-3-7-19-35/h2-29H.

What are the key properties of 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine?

4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine has a molecular weight of 596.73 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]-2-isocyanopyridine is sourced from PubChem (CID 140769471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).