3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran

C40H24O — CID 177072046

About 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran

3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 177072046) has the molecular formula C40H24O and a molecular weight of 536.73 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
• PubChem CID: 177072046
• Molecular Formula: C40H24O
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.28
• IUPAC Name: 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4c3oc3cccc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c6c5c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c56)c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-9-25(10-3-1)27-18-20-32-29(23-27)19-22-35-39-34(15-8-16-37(39)41-40(32)35)38-31-14-7-5-12-28(31)24-36-30-13-6-4-11-26(30)17-21-33(36)38/h1-24H/i1D,2D,3D,4D,5D,6D,7D,9D,10D,11D,12D,13D,14D,17D,21D,24D
• InChIKey: BMHKCKDUWAJSSG-NZHJYDSASA-N
• XLogP: 11.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.73
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran?

The IUPAC name of 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran (CID 177072046) is 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4c3oc3cccc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c6c5c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c56)c34)c2)c([2H])c1[2H].

What is the InChIKey of 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran?

The InChIKey is BMHKCKDUWAJSSG-NZHJYDSASA-N. The full InChI is InChI=1S/C40H24O/c1-2-9-25(10-3-1)27-18-20-32-29(23-27)19-22-35-39-34(15-8-16-37(39)41-40(32)35)38-31-14-7-5-12-28(31)24-36-30-13-6-4-11-26(30)17-21-33(36)38/h1-24H/i1D,2D,3D,4D,5D,6D,7D,9D,10D,11D,12D,13D,14D,17D,21D,24D.

What are the key properties of 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran?

3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran has a molecular weight of 536.73 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177072046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).