3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran

C40H24O — CID 121287519

About 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran

3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran (PubChem CID 121287519) has the molecular formula C40H24O and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran
• PubChem CID: 121287519
• Molecular Formula: C40H24O
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran
• SMILES: c1ccc2c(c1)ccc1ccc3cc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4ccccc4c3c12
• InChI: InChI=1S/C40H24O/c1-2-8-31-26(7-1)17-18-28-19-20-30-23-36(32-9-3-4-11-35(32)40(30)39(28)31)27-15-13-25(14-16-27)29-21-22-34-33-10-5-6-12-37(33)41-38(34)24-29/h1-24H
• InChIKey: RHUGOERLKMYREX-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran?

The IUPAC name of 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran (CID 121287519) is 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran.

What is the SMILES notation for 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran?

The canonical SMILES for 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran is c1ccc2c(c1)ccc1ccc3cc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4ccccc4c3c12.

What is the InChIKey of 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran?

The InChIKey is RHUGOERLKMYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24O/c1-2-8-31-26(7-1)17-18-28-19-20-30-23-36(32-9-3-4-11-35(32)40(30)39(28)31)27-15-13-25(14-16-27)29-21-22-34-33-10-5-6-12-37(33)41-38(34)24-29/h1-24H.

What are the key properties of 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran?

3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran has a molecular weight of 520.63 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]dibenzofuran is sourced from PubChem (CID 121287519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).