1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

C46H30 — CID 176646962

About 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 176646962) has the molecular formula C46H30 and a molecular weight of 608.90 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 176646962
• Molecular Formula: C46H30
• Molecular Weight: 608.90 g/mol
• Exact Mass: 608.40
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4c([2H])c(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C46H30/c1-2-13-33(14-3-1)45-40-18-8-10-20-42(40)46(43-21-11-9-19-41(43)45)34-25-23-32(24-26-34)44-30-38(29-37-16-6-7-17-39(37)44)36-27-22-31-12-4-5-15-35(31)28-36/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,27D,28D,29D,30D
• InChIKey: JSVMTOLGFFBTSV-AXYWAITLSA-N
• XLogP: 12.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.90
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 176646962) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4c([2H])c(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The InChIKey is JSVMTOLGFFBTSV-AXYWAITLSA-N. The full InChI is InChI=1S/C46H30/c1-2-13-33(14-3-1)45-40-18-8-10-20-42(40)46(43-21-11-9-19-41(43)45)34-25-23-32(24-26-34)44-30-38(29-37-16-6-7-17-39(37)44)36-27-22-31-12-4-5-15-35(31)28-36/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,27D,28D,29D,30D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 608.90 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 176646962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).