2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline

C40H24N2 — CID 156512713

About 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline

2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline (PubChem CID 156512713) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline.

Molecular Properties

• Compound Name: 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline
• PubChem CID: 156512713
• Molecular Formula: C40H24N2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline
• SMILES: c1ccc(-c2nc3ccc4ccccc4c3nc2-c2ccc3c4c(cccc24)-c2ccccc2-c2ccccc2-3)cc1
• InChI: InChI=1S/C40H24N2/c1-2-12-26(13-3-1)38-40(42-39-27-14-5-4-11-25(27)21-24-36(39)41-38)35-23-22-34-31-18-9-7-16-29(31)28-15-6-8-17-30(28)32-19-10-20-33(35)37(32)34/h1-24H
• InChIKey: NUINKPOLSAVQFZ-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline?

The IUPAC name of 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline (CID 156512713) is 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline.

What is the SMILES notation for 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline?

The canonical SMILES for 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline is c1ccc(-c2nc3ccc4ccccc4c3nc2-c2ccc3c4c(cccc24)-c2ccccc2-c2ccccc2-3)cc1.

What is the InChIKey of 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline?

The InChIKey is NUINKPOLSAVQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c1-2-12-26(13-3-1)38-40(42-39-27-14-5-4-11-25(27)21-24-36(39)41-38)35-23-22-34-31-18-9-7-16-29(31)28-15-6-8-17-30(28)32-19-10-20-33(35)37(32)34/h1-24H.

What are the key properties of 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline?

2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline has a molecular weight of 532.65 g/mol, XLogP of 10.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline is sourced from PubChem (CID 156512713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).