2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran

C65H50O — CID 121431070

About 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran

2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 121431070) has the molecular formula C65H50O and a molecular weight of 847.11 g/mol. Its IUPAC name is 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 121431070
• Molecular Formula: C65H50O
• Molecular Weight: 847.11 g/mol
• Exact Mass: 846.39
• IUPAC Name: 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: CC(C)(C)C1(C(C)(C)C)c2c(ccc3cc(-c4ccc(-c5c6ccccc6c(-c6ccc7oc8ccccc8c7c6)c6ccccc56)cc4)ccc23)-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C65H50O/c1-63(2,3)65(64(4,5)6)61-44-34-31-41(37-42(44)32-35-54(61)60-48-20-9-7-17-45(48)46-18-8-14-25-53(46)62(60)65)39-27-29-40(30-28-39)58-49-21-10-12-23-51(49)59(52-24-13-11-22-50(52)58)43-33-36-57-55(38-43)47-19-15-16-26-56(47)66-57/h7-38H,1-6H3
• InChIKey: WJGHGIBHZAEXAV-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.11
LogP ≤ 5	18.71
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-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 121431070) is 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran?

The canonical SMILES for 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran is CC(C)(C)C1(C(C)(C)C)c2c(ccc3cc(-c4ccc(-c5c6ccccc6c(-c6ccc7oc8ccccc8c7c6)c6ccccc56)cc4)ccc23)-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran?

The InChIKey is WJGHGIBHZAEXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50O/c1-63(2,3)65(64(4,5)6)61-44-34-31-41(37-42(44)32-35-54(61)60-48-20-9-7-17-45(48)46-18-8-14-25-53(46)62(60)65)39-27-29-40(30-28-39)58-49-21-10-12-23-51(49)59(52-24-13-11-22-50(52)58)43-33-36-57-55(38-43)47-19-15-16-26-56(47)66-57/h7-38H,1-6H3.

What are the key properties of 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran?

2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 847.11 g/mol, XLogP of 18.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[4-(25,25-ditert-butyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 121431070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).