7-(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 177071893

About 7-(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

7-(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 177071893) has the molecular formula C40H24O and a molecular weight of 536.73 g/mol. Its IUPAC name is 7-(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: 7-(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: 177071893
• Molecular Formula: C40H24O
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.28
• IUPAC Name: 7-(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(-c2cccc3cc4c(cc23)oc2cccc(-c3c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c5c3c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c35)c24)c([2H])c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-10-25(11-3-1)29-17-8-14-28-23-36-38(24-34(28)29)41-37-19-9-18-33(40(36)37)39-31-16-7-5-13-27(31)22-35-30-15-6-4-12-26(30)20-21-32(35)39/h1-24H/i1D,2D,3D,4D,5D,6D,7D,10D,11D,12D,13D,15D,16D,20D,21D,22D
• InChIKey: UIUWZITZEMBJSM-WPSXYASZSA-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 7-(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 7-(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 177071893) is 7-(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 7-(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 7-(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(-c2cccc3cc4c(cc23)oc2cccc(-c3c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c5c3c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c35)c24)c([2H])c1[2H].

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

What are the key properties of 7-(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?

7-(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 7-(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 177071893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).