17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene

C50H30O — CID 130188634

About 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene

17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene (PubChem CID 130188634) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
• PubChem CID: 130188634
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(ccc7c6oc6ccc8ccccc8c67)c5)cc4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C50H30O/c1-3-13-37-32(10-1)12-9-19-40(37)48-43-17-7-5-15-41(43)47(42-16-6-8-18-44(42)48)34-22-20-31(21-23-34)35-24-27-39-36(30-35)25-28-45-49-38-14-4-2-11-33(38)26-29-46(49)51-50(39)45/h1-30H
• InChIKey: XVGJGSUXIRVUQM-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

The IUPAC name of 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene (CID 130188634) is 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene.

What is the SMILES notation for 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

The canonical SMILES for 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(ccc7c6oc6ccc8ccccc8c67)c5)cc4)c4ccccc34)cccc2c1.

What is the InChIKey of 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

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

What are the key properties of 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene?

17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene is sourced from PubChem (CID 130188634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).