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

C38H22O — CID 177264880

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

4-(10-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 177264880) has the molecular formula C38H22O and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• PubChem CID: 177264880
• Molecular Formula: C38H22O
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: 4-(10-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4ccc5oc6cccc7ccc4c5c76)c4ccccc34)ccc2c1
• InChI: InChI=1S/C38H22O/c1-2-9-25-22-26(17-16-23(25)8-1)35-27-11-3-5-13-29(27)37(30-14-6-4-12-28(30)35)31-20-21-34-38-32(31)19-18-24-10-7-15-33(39-34)36(24)38/h1-22H
• InChIKey: SMKHVWZMSQYQDN-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	10.97
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-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 177264880) is 4-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is c1ccc2cc(-c3c4ccccc4c(-c4ccc5oc6cccc7ccc4c5c76)c4ccccc34)ccc2c1.

What is the InChIKey of 4-(10-naphthalen-2-ylanthracen-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 SMKHVWZMSQYQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O/c1-2-9-25-22-26(17-16-23(25)8-1)35-27-11-3-5-13-29(27)37(30-14-6-4-12-28(30)35)31-20-21-34-38-32(31)19-18-24-10-7-15-33(39-34)36(24)38/h1-22H.

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

4-(10-naphthalen-2-ylanthracen-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 494.59 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-naphthalen-2-ylanthracen-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 177264880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).