3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene

C45H28O — CID 170093329

About 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene

3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene (PubChem CID 170093329) has the molecular formula C45H28O and a molecular weight of 584.72 g/mol. Its IUPAC name is 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene.

Molecular Properties

• Compound Name: 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
• PubChem CID: 170093329
• Molecular Formula: C45H28O
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.21
• IUPAC Name: 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
• SMILES: Cc1cc2ccc3c(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)ccc4oc(c1)c2c43
• InChI: InChI=1S/C45H28O/c1-27-25-31-21-22-39-38(23-24-40-45(39)43(31)41(26-27)46-40)44-36-14-6-4-12-34(36)42(35-13-5-7-15-37(35)44)30-19-17-29(18-20-30)33-16-8-10-28-9-2-3-11-32(28)33/h2-26H,1H3
• InChIKey: DZNGBHFDDFQAQW-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	12.95
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 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene?

The IUPAC name of 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene (CID 170093329) is 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene.

What is the SMILES notation for 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene?

The canonical SMILES for 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene is Cc1cc2ccc3c(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)ccc4oc(c1)c2c43.

What is the InChIKey of 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene?

The InChIKey is DZNGBHFDDFQAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28O/c1-27-25-31-21-22-39-38(23-24-40-45(39)43(31)41(26-27)46-40)44-36-14-6-4-12-34(36)42(35-13-5-7-15-37(35)44)30-19-17-29(18-20-30)33-16-8-10-28-9-2-3-11-32(28)33/h2-26H,1H3.

What are the key properties of 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene?

3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene has a molecular weight of 584.72 g/mol, XLogP of 12.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene is sourced from PubChem (CID 170093329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).