2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C52H34O — CID 159644396

About 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 159644396) has the molecular formula C52H34O and a molecular weight of 703.01 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 159644396
• Molecular Formula: C52H34O
• Molecular Weight: 703.01 g/mol
• Exact Mass: 702.44
• IUPAC Name: 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2c(C)c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c5c([2H])c([2H])c([2H])c(C)c5c([2H])c4c23)c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C52H34O/c1-31-11-9-13-37-29-47-45(30-44(31)37)52-43(19-10-20-46(52)53-47)51-41-17-7-5-15-39(41)49(40-16-6-8-18-42(40)51)35-27-25-34(26-28-35)48-32(2)21-22-36-24-23-33-12-3-4-14-38(33)50(36)48/h3-30H,1-2H3/i3D,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
• InChIKey: IOEIKTVVERHTRO-JURKADTPSA-N
• XLogP: 14.97
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.01
LogP ≤ 5	14.97
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 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 159644396) is 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2c(C)c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c5c([2H])c([2H])c([2H])c(C)c5c([2H])c4c23)c2c([2H])c([2H])c([2H])c([2H])c12.

What is the InChIKey of 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is IOEIKTVVERHTRO-JURKADTPSA-N. The full InChI is InChI=1S/C52H34O/c1-31-11-9-13-37-29-47-45(30-44(31)37)52-43(19-10-20-46(52)53-47)51-41-17-7-5-15-39(41)49(40-16-6-8-18-42(40)51)35-27-25-34(26-28-35)48-32(2)21-22-36-24-23-33-12-3-4-14-38(33)50(36)48/h3-30H,1-2H3/i3D,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.

What are the key properties of 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 703.01 g/mol, XLogP of 14.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,11-octadeuterio-10-methyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,5,6,7,8,9,10-octadeuterio-3-methylphenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 159644396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).