5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C38H22O2 — CID 176742390

About 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 176742390) has the molecular formula C38H22O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 176742390
• Molecular Formula: C38H22O2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.16
• IUPAC Name: 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1cc(-c2ccc3oc4ccc5oc6ccccc6c5c4c3c2)cc(-c2c3ccccc3cc3ccccc23)c1
• InChI: InChI=1S/C38H22O2/c1-3-12-28-25(8-1)21-26-9-2-4-13-29(26)36(28)27-11-7-10-23(20-27)24-16-17-33-31(22-24)38-35(40-33)19-18-34-37(38)30-14-5-6-15-32(30)39-34/h1-22H
• InChIKey: IPKKCAAEVVOLTB-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 176742390) is 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1cc(-c2ccc3oc4ccc5oc6ccccc6c5c4c3c2)cc(-c2c3ccccc3cc3ccccc23)c1.

What is the InChIKey of 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is IPKKCAAEVVOLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O2/c1-3-12-28-25(8-1)21-26-9-2-4-13-29(26)36(28)27-11-7-10-23(20-27)24-16-17-33-31(22-24)38-35(40-33)19-18-34-37(38)30-14-5-6-15-32(30)39-34/h1-22H.

What are the key properties of 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 510.59 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-anthracen-9-ylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 176742390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).