1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran

C53H54O — CID 167347084

About 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran

1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 167347084) has the molecular formula C53H54O and a molecular weight of 707.01 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 167347084
• Molecular Formula: C53H54O
• Molecular Weight: 707.01 g/mol
• Exact Mass: 706.42
• IUPAC Name: 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: Cc1c(C)c(C)c2c(oc3c(C)c(C)c(-c4c5c(C)c(C)c(C)c(C)c5c(-c5ccccc5-c5ccccc5)c5c(C)c(C)c(C)c(C)c45)c(C)c32)c1C
• InChI: InChI=1S/C53H54O/c1-25-27(3)33(9)46-44(31(25)7)50(42-24-20-19-23-41(42)40-21-17-16-18-22-40)45-32(8)26(2)28(4)34(10)47(45)51(46)43-36(12)38(14)53-49(39(43)15)48-35(11)29(5)30(6)37(13)52(48)54-53/h16-24H,1-15H3
• InChIKey: XPVNZBXEZQJRQR-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.01
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 167347084) is 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran is Cc1c(C)c(C)c2c(oc3c(C)c(C)c(-c4c5c(C)c(C)c(C)c(C)c5c(-c5ccccc5-c5ccccc5)c5c(C)c(C)c(C)c(C)c45)c(C)c32)c1C.

What is the InChIKey of 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?

The InChIKey is XPVNZBXEZQJRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54O/c1-25-27(3)33(9)46-44(31(25)7)50(42-24-20-19-23-41(42)40-21-17-16-18-22-40)45-32(8)26(2)28(4)34(10)47(45)51(46)43-36(12)38(14)53-49(39(43)15)48-35(11)29(5)30(6)37(13)52(48)54-53/h16-24H,1-15H3.

What are the key properties of 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?

1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 707.01 g/mol, XLogP of 15.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,9-heptamethyl-8-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167347084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).