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

C49H30O — CID 167347157

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 167347157) has the molecular formula C49H30O and a molecular weight of 664.96 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 167347157
• Molecular Formula: C49H30O
• Molecular Weight: 664.96 g/mol
• Exact Mass: 664.42
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c2-c2c([2H])c([2H])c([2H])c([2H])c2C3([2H])[2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4oc5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c([2H])c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C49H30O/c1-4-17-38-30(11-1)23-25-43-44-29-35(24-26-45(44)50-49(38)43)48-41-20-7-5-18-39(41)47(40-19-6-8-21-42(40)48)34-14-9-13-32(28-34)37-22-10-15-33-27-31-12-2-3-16-36(31)46(33)37/h1-26,28-29H,27H2/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,27D2,28D,29D
• InChIKey: SOEBLWFMXRAMHJ-ONDCMAOESA-N
• XLogP: 13.62
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.96
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 167347157) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c2-c2c([2H])c([2H])c([2H])c([2H])c2C3([2H])[2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4oc5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c([2H])c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

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

The InChIKey is SOEBLWFMXRAMHJ-ONDCMAOESA-N. The full InChI is InChI=1S/C49H30O/c1-4-17-38-30(11-1)23-25-43-44-29-35(24-26-45(44)50-49(38)43)48-41-20-7-5-18-39(41)47(40-19-6-8-21-42(40)48)34-14-9-13-32(28-34)37-22-10-15-33-27-31-12-2-3-16-36(31)46(33)37/h1-26,28-29H,27H2/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,27D2,28D,29D.

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 664.96 g/mol, XLogP of 13.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,2,3,5,6,7,8,9,9-nonadeuteriofluoren-4-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 167347157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).