1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran

C47H32O — CID 167403257

About 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran

1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 167403257) has the molecular formula C47H32O and a molecular weight of 643.96 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 167403257
• Molecular Formula: C47H32O
• Molecular Weight: 643.96 g/mol
• Exact Mass: 643.44
• IUPAC Name: 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(C(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4oc4c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c45)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C47H32O/c1-4-13-32(14-5-1)33-23-27-37(28-24-33)45(36-17-8-3-9-18-36)38-29-25-35(26-30-38)39-21-12-22-42-44-31-43(34-15-6-2-7-16-34)40-19-10-11-20-41(40)47(44)48-46(39)42/h1-31,45H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: ZBBCGEIMZPVMQC-PHSLBPHISA-N
• XLogP: 12.92
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.96
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran (CID 167403257) is 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(C(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4oc4c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c45)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran?

The InChIKey is ZBBCGEIMZPVMQC-PHSLBPHISA-N. The full InChI is InChI=1S/C47H32O/c1-4-13-32(14-5-1)33-23-27-37(28-24-33)45(36-17-8-3-9-18-36)38-29-25-35(26-30-38)39-21-12-22-42-44-31-43(34-15-6-2-7-16-34)40-19-10-11-20-41(40)47(44)48-46(39)42/h1-31,45H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran?

1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 643.96 g/mol, XLogP of 12.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,9-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]methyl]phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 167403257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).