2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran

C59H46O — CID 121430814

About 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran

2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran (PubChem CID 121430814) has the molecular formula C59H46O and a molecular weight of 771.02 g/mol. Its IUPAC name is 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 121430814
• Molecular Formula: C59H46O
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.35
• IUPAC Name: 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran
• SMILES: CC(C)(C)C1(C(C)(C)C)c2cc3ccccc3cc2-c2c1c1ccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)cc1c1ccccc21
• InChI: InChI=1S/C59H46O/c1-57(2,3)59(58(4,5)6)50-34-36-18-8-7-17-35(36)31-49(50)55-41-21-10-9-19-39(41)47-32-37(27-29-46(47)56(55)59)53-42-22-11-13-24-44(42)54(45-25-14-12-23-43(45)53)38-28-30-52-48(33-38)40-20-15-16-26-51(40)60-52/h7-34H,1-6H3
• InChIKey: LSOZYGMGCNXCJP-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran (CID 121430814) is 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran is CC(C)(C)C1(C(C)(C)C)c2cc3ccccc3cc2-c2c1c1ccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)cc1c1ccccc21.

What is the InChIKey of 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran?

The InChIKey is LSOZYGMGCNXCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46O/c1-57(2,3)59(58(4,5)6)50-34-36-18-8-7-17-35(36)31-49(50)55-41-21-10-9-19-39(41)47-32-37(27-29-46(47)56(55)59)53-42-22-11-13-24-44(42)54(45-25-14-12-23-43(45)53)38-28-30-52-48(33-38)40-20-15-16-26-51(40)60-52/h7-34H,1-6H3.

What are the key properties of 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran?

2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 771.02 g/mol, XLogP of 17.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(25,25-ditert-butyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 121430814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).