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

C50H30O — CID 177264919

About 4-[10-(4-naphthalen-2-yl-2-phenylphenyl)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-(4-naphthalen-2-yl-2-phenylphenyl)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 177264919) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-[10-(4-naphthalen-2-yl-2-phenylphenyl)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-(4-naphthalen-2-yl-2-phenylphenyl)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: 177264919
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 4-[10-(4-naphthalen-2-yl-2-phenylphenyl)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(-c2cc(-c3ccc4ccccc4c3)ccc2-c2c3ccccc3c(-c3ccc4oc5cccc6ccc3c4c65)c3ccccc23)cc1
• InChI: InChI=1S/C50H30O/c1-2-12-32(13-3-1)44-30-36(35-22-21-31-11-4-5-14-34(31)29-35)24-26-43(44)49-39-18-8-6-16-37(39)48(38-17-7-9-19-40(38)49)41-27-28-46-50-42(41)25-23-33-15-10-20-45(51-46)47(33)50/h1-30H
• InChIKey: VNLGCAGBJZPSNZ-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	14.30
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-(4-naphthalen-2-yl-2-phenylphenyl)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-(4-naphthalen-2-yl-2-phenylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 177264919) is 4-[10-(4-naphthalen-2-yl-2-phenylphenyl)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-(4-naphthalen-2-yl-2-phenylphenyl)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-(4-naphthalen-2-yl-2-phenylphenyl)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(-c2cc(-c3ccc4ccccc4c3)ccc2-c2c3ccccc3c(-c3ccc4oc5cccc6ccc3c4c65)c3ccccc23)cc1.

What is the InChIKey of 4-[10-(4-naphthalen-2-yl-2-phenylphenyl)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 VNLGCAGBJZPSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-12-32(13-3-1)44-30-36(35-22-21-31-11-4-5-14-34(31)29-35)24-26-43(44)49-39-18-8-6-16-37(39)48(38-17-7-9-19-40(38)49)41-27-28-46-50-42(41)25-23-33-15-10-20-45(51-46)47(33)50/h1-30H.

What are the key properties of 4-[10-(4-naphthalen-2-yl-2-phenylphenyl)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-(4-naphthalen-2-yl-2-phenylphenyl)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 646.79 g/mol, XLogP of 14.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-naphthalen-2-yl-2-phenylphenyl)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 177264919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).