5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene

C52H30O2 — CID 130190167

About 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene

5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene (PubChem CID 130190167) has the molecular formula C52H30O2 and a molecular weight of 686.81 g/mol. Its IUPAC name is 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
• PubChem CID: 130190167
• Molecular Formula: C52H30O2
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.22
• IUPAC Name: 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
• SMILES: c1cc(-c2ccc3oc4ccc5c(oc6ccc7ccccc7c65)c4c3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1
• InChI: InChI=1S/C52H30O2/c1-3-16-36-31(11-1)13-10-22-38(36)49-41-20-7-5-18-39(41)48(40-19-6-8-21-42(40)49)35-15-9-14-33(29-35)34-24-26-45-44(30-34)51-47(53-45)28-25-43-50-37-17-4-2-12-32(37)23-27-46(50)54-52(43)51/h1-30H
• InChIKey: MZXSMDPBZDJKIM-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	15.10
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-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene (CID 130190167) is 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene is c1cc(-c2ccc3oc4ccc5c(oc6ccc7ccccc7c65)c4c3c2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.

What is the InChIKey of 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene?

The InChIKey is MZXSMDPBZDJKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30O2/c1-3-16-36-31(11-1)13-10-22-38(36)49-41-20-7-5-18-39(41)48(40-19-6-8-21-42(40)49)35-15-9-14-33(29-35)34-24-26-45-44(30-34)51-47(53-45)28-25-43-50-37-17-4-2-12-32(37)23-27-46(50)54-52(43)51/h1-30H.

What are the key properties of 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene?

5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene has a molecular weight of 686.81 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 130190167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).