4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

C61H40O — CID 121421429

About 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 121421429) has the molecular formula C61H40O and a molecular weight of 788.99 g/mol. Its IUPAC name is 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 121421429
• Molecular Formula: C61H40O
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.31
• IUPAC Name: 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: CC1(C)c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5-c5cccc6c5oc5ccccc56)c5ccccc45)cc3)cc2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C61H40O/c1-61(2)54-35-34-39(36-53(54)58-45-21-7-3-16-40(45)41-17-5-12-26-50(41)59(58)61)37-30-32-38(33-31-37)56-46-22-8-10-24-48(46)57(49-25-11-9-23-47(49)56)44-20-6-4-18-42(44)51-27-15-28-52-43-19-13-14-29-55(43)62-60(51)52/h3-36H,1-2H3
• InChIKey: WQYMPORIUHGGQN-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	17.17
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 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (CID 121421429) is 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

What is the SMILES notation for 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The canonical SMILES for 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is CC1(C)c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5-c5cccc6c5oc5ccccc56)c5ccccc45)cc3)cc2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The InChIKey is WQYMPORIUHGGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40O/c1-61(2)54-35-34-39(36-53(54)58-45-21-7-3-16-40(45)41-17-5-12-26-50(41)59(58)61)37-30-32-38(33-31-37)56-46-22-8-10-24-48(46)57(49-25-11-9-23-47(49)56)44-20-6-4-18-42(44)51-27-15-28-52-43-19-13-14-29-55(43)62-60(51)52/h3-36H,1-2H3.

What are the key properties of 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 788.99 g/mol, XLogP of 17.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 121421429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).