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

C40H24O — CID 177071668

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

4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 177071668) has the molecular formula C40H24O and a molecular weight of 536.73 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
• PubChem CID: 177071668
• Molecular Formula: C40H24O
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.28
• IUPAC Name: 4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c4c3c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c34)c3c2oc2cc4ccccc4cc23)c([2H])c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-10-25(11-3-1)32-20-21-34(39-36-22-27-13-4-5-14-28(27)24-37(36)41-40(32)39)38-31-17-9-7-15-29(31)23-35-30-16-8-6-12-26(30)18-19-33(35)38/h1-24H/i1D,2D,3D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,23D
• InChIKey: SCQSYPOXZYYSJG-ICAFNEJMSA-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 4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran?

The IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran (CID 177071668) is 4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c4c3c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c34)c3c2oc2cc4ccccc4cc23)c([2H])c1[2H].

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

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

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

4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-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 4-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 177071668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).