1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol

C50H30O10 — CID 163882147

About 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol

1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol (PubChem CID 163882147) has the molecular formula C50H30O10 and a molecular weight of 790.78 g/mol. Its IUPAC name is 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol.

Molecular Properties

• Compound Name: 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol
• PubChem CID: 163882147
• Molecular Formula: C50H30O10
• Molecular Weight: 790.78 g/mol
• Exact Mass: 790.18
• IUPAC Name: 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol
• SMILES: Oc1c(O)c(-c2cccc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)ccc23)c2c(oc3c(O)c4c(O)c(O)c(O)c(O)c4c(O)c32)c1O
• InChI: InChI=1S/C50H30O10/c51-40-37-38(43(54)46(57)45(56)42(37)53)44(55)50-39(40)36-35(41(52)47(58)48(59)49(36)60-50)28-15-7-10-24-21-26(18-19-27(24)28)34-31-13-5-3-11-29(31)33(30-12-4-6-14-32(30)34)25-17-16-22-8-1-2-9-23(22)20-25/h1-21,51-59H
• InChIKey: PUEHSOJYHUZCJF-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 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol?

The IUPAC name of 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol (CID 163882147) is 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol.

What is the SMILES notation for 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol?

The canonical SMILES for 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol is Oc1c(O)c(-c2cccc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)ccc23)c2c(oc3c(O)c4c(O)c(O)c(O)c(O)c4c(O)c32)c1O.

What is the InChIKey of 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol?

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

What are the key properties of 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol?

1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-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 1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol is sourced from PubChem (CID 163882147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).