1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran

C49H32O — CID 177264821

About 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran

1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 177264821) has the molecular formula C49H32O and a molecular weight of 636.79 g/mol. Its IUPAC name is 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 177264821
• Molecular Formula: C49H32O
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.25
• IUPAC Name: 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: CC1(C)c2cccc3cc(-c4c5ccccc5c(-c5cccc(-c6cccc7oc8ccccc8c67)c5)c5ccccc45)c4cccc1c4c23
• InChI: InChI=1S/C49H32O/c1-49(2)40-23-10-15-31-28-39(37-22-11-24-41(49)48(37)45(31)40)46-35-18-5-3-16-33(35)44(34-17-4-6-19-36(34)46)30-14-9-13-29(27-30)32-21-12-26-43-47(32)38-20-7-8-25-42(38)50-43/h3-28H,1-2H3
• InChIKey: NZYDDJNORLSUFE-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	13.84
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 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 177264821) is 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran.

What is the SMILES notation for 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran?

The canonical SMILES for 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran is CC1(C)c2cccc3cc(-c4c5ccccc5c(-c5cccc(-c6cccc7oc8ccccc8c67)c5)c5ccccc45)c4cccc1c4c23.

What is the InChIKey of 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran?

The InChIKey is NZYDDJNORLSUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O/c1-49(2)40-23-10-15-31-28-39(37-22-11-24-41(49)48(37)45(31)40)46-35-18-5-3-16-33(35)44(34-17-4-6-19-36(34)46)30-14-9-13-29(27-30)32-21-12-26-43-47(32)38-20-7-8-25-42(38)50-43/h3-28H,1-2H3.

What are the key properties of 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran?

1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 636.79 g/mol, XLogP of 13.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[10-(15,15-dimethyl-6-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 177264821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).