3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran

C48H28O — CID 155475477

About 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran

3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran (PubChem CID 155475477) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 155475477
• Molecular Formula: C48H28O
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.21
• IUPAC Name: 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran
• SMILES: c1ccc2c(c1)-c1ccccc1-c1ccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)c3cccc-2c13
• InChI: InChI=1S/C48H28O/c1-3-14-32-30(12-1)31-13-2-4-15-33(31)42-26-27-43(41-22-11-21-36(32)47(41)42)48-39-19-7-5-17-37(39)46(38-18-6-8-20-40(38)48)29-24-25-35-34-16-9-10-23-44(34)49-45(35)28-29/h1-28H
• InChIKey: PNBSSHFTEOVQPJ-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	13.69
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 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran (CID 155475477) is 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran is c1ccc2c(c1)-c1ccccc1-c1ccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)c3cccc-2c13.

What is the InChIKey of 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran?

The InChIKey is PNBSSHFTEOVQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-3-14-32-30(12-1)31-13-2-4-15-33(31)42-26-27-43(41-22-11-21-36(32)47(41)42)48-39-19-7-5-17-37(39)46(38-18-6-8-20-40(38)48)29-24-25-35-34-16-9-10-23-44(34)49-45(35)28-29/h1-28H.

What are the key properties of 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran?

3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 620.75 g/mol, XLogP of 13.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 155475477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).