4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran

C39H26O — CID 118472826

About 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran

4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran (PubChem CID 118472826) has the molecular formula C39H26O and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran.

Molecular Properties

• Compound Name: 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran
• PubChem CID: 118472826
• Molecular Formula: C39H26O
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.20
• IUPAC Name: 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc4c3cc21
• InChI: InChI=1S/C39H26O/c1-39(2)35-16-7-5-12-28(35)34-21-32-26-11-4-3-10-25(26)31-20-23(18-19-27(31)33(32)22-36(34)39)24-14-9-15-30-29-13-6-8-17-37(29)40-38(24)30/h3-22H,1-2H3
• InChIKey: JUVVXIIEVVKEDD-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	11.02
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 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran?

The IUPAC name of 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran (CID 118472826) is 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran.

What is the SMILES notation for 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran?

The canonical SMILES for 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran is CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc4c3cc21.

What is the InChIKey of 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran?

The InChIKey is JUVVXIIEVVKEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26O/c1-39(2)35-16-7-5-12-28(35)34-21-32-26-11-4-3-10-25(26)31-20-23(18-19-27(31)33(32)22-36(34)39)24-14-9-15-30-29-13-6-8-17-37(29)40-38(24)30/h3-22H,1-2H3.

What are the key properties of 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran?

4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran has a molecular weight of 510.64 g/mol, XLogP of 11.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran is sourced from PubChem (CID 118472826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).