4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C44H26O — CID 177265087

About 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 177265087) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

• Compound Name: 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• PubChem CID: 177265087
• Molecular Formula: C44H26O
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.20
• IUPAC Name: 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4oc5cccc6ccc3c4c65)c3ccccc23)c(-c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C44H26O/c1-2-11-29-26-30(21-20-27(29)10-1)31-13-3-4-14-32(31)42-33-15-5-7-17-35(33)43(36-18-8-6-16-34(36)42)37-24-25-40-44-38(37)23-22-28-12-9-19-39(45-40)41(28)44/h1-26H
• InChIKey: PJCJQGMEBUAOBZ-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	12.64
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-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The IUPAC name of 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 177265087) is 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

What is the SMILES notation for 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The canonical SMILES for 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is c1ccc(-c2c3ccccc3c(-c3ccc4oc5cccc6ccc3c4c65)c3ccccc23)c(-c2ccc3ccccc3c2)c1.

What is the InChIKey of 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The InChIKey is PJCJQGMEBUAOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-2-11-29-26-30(21-20-27(29)10-1)31-13-3-4-14-32(31)42-33-15-5-7-17-35(33)43(36-18-8-6-16-34(36)42)37-24-25-40-44-38(37)23-22-28-12-9-19-39(45-40)41(28)44/h1-26H.

What are the key properties of 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 570.69 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 177265087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).