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

C46H28O — CID 164830914

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

1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran (PubChem CID 164830914) has the molecular formula C46H28O and a molecular weight of 622.89 g/mol. Its IUPAC name is 1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 164830914
• Molecular Formula: C46H28O
• Molecular Weight: 622.89 g/mol
• Exact Mass: 622.38
• IUPAC Name: 1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c(-c2ccc([2H])c3c2oc2c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c23)c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-14-31-28-32(25-24-29(31)12-1)43-36-18-7-9-20-38(36)44(39-21-10-8-19-37(39)43)35-17-6-5-16-34(35)40-22-11-23-41-45-33-15-4-3-13-30(33)26-27-42(45)47-46(40)41/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D,27D,28D
• InChIKey: RQVZEPLGIVSREL-ZTBIMHNFSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.89
LogP ≤ 5	13.20
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 1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran (CID 164830914) is 1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c(-c2ccc([2H])c3c2oc2c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c23)c1[2H].

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

The InChIKey is RQVZEPLGIVSREL-ZTBIMHNFSA-N. The full InChI is InChI=1S/C46H28O/c1-2-14-31-28-32(25-24-29(31)12-1)43-36-18-7-9-20-38(36)44(39-21-10-8-19-37(39)43)35-17-6-5-16-34(35)40-22-11-23-41-45-33-15-4-3-13-30(33)26-27-42(45)47-46(40)41/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D,27D,28D.

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

1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran has a molecular weight of 622.89 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,11-heptadeuterio-8-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 164830914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).