7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol

C50H30O10 — CID 163511513

About 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol

7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol (PubChem CID 163511513) has the molecular formula C50H30O10 and a molecular weight of 790.78 g/mol. Its IUPAC name is 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol.

Molecular Properties

• Compound Name: 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
• PubChem CID: 163511513
• Molecular Formula: C50H30O10
• Molecular Weight: 790.78 g/mol
• Exact Mass: 790.18
• IUPAC Name: 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
• SMILES: Oc1c(O)c(-c2ccc3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3c2)c2c(oc3c4c(O)c(O)c(O)c(O)c4c(O)c(O)c32)c1O
• InChI: InChI=1S/C50H30O10/c51-40-34(36-38-43(54)41(52)37-39(44(55)46(57)45(56)42(37)53)49(38)60-50(36)48(59)47(40)58)25-19-17-22-16-18-24(20-26(22)21-25)33-29-11-3-5-13-31(29)35(32-14-6-4-12-30(32)33)28-15-7-9-23-8-1-2-10-27(23)28/h1-21,51-59H
• InChIKey: DDCGZAURZDNSFN-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 195.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.78
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The IUPAC name of 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol (CID 163511513) is 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol.

What is the SMILES notation for 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The canonical SMILES for 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol is Oc1c(O)c(-c2ccc3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3c2)c2c(oc3c4c(O)c(O)c(O)c(O)c4c(O)c(O)c32)c1O.

What is the InChIKey of 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

The InChIKey is DDCGZAURZDNSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O10/c51-40-34(36-38-43(54)41(52)37-39(44(55)46(57)45(56)42(37)53)49(38)60-50(36)48(59)47(40)58)25-19-17-22-16-18-24(20-26(22)21-25)33-29-11-3-5-13-31(29)35(32-14-6-4-12-30(32)33)28-15-7-9-23-8-1-2-10-27(23)28/h1-21,51-59H.

What are the key properties of 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol?

7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol has a molecular weight of 790.78 g/mol, XLogP of 11.70, 3 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol is sourced from PubChem (CID 163511513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).