1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran

C48H30O — CID 170663940

About 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran

1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran (PubChem CID 170663940) has the molecular formula C48H30O and a molecular weight of 634.84 g/mol. Its IUPAC name is 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran
• PubChem CID: 170663940
• Molecular Formula: C48H30O
• Molecular Weight: 634.84 g/mol
• Exact Mass: 634.30
• IUPAC Name: 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran
• SMILES: [2H]c1c(-c2ccccc2)c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4c5ccccc5c(-c5c([2H])c(-c6ccccc6)c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5ccccc45)c32)c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-27-44-43(29-33)48-41(24-13-25-45(48)49-44)46-37-20-9-11-22-39(37)47(40-23-12-10-21-38(40)46)42-30-35(32-16-5-2-6-17-32)28-34-18-7-8-19-36(34)42/h1-30H/i7D,8D,13D,18D,19D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: SRVPXISNYJUTQN-RFALWLHJSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.84
LogP ≤ 5	13.71
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 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran?

The IUPAC name of 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran (CID 170663940) is 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran.

What is the SMILES notation for 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran?

The canonical SMILES for 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran is [2H]c1c(-c2ccccc2)c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4c5ccccc5c(-c5c([2H])c(-c6ccccc6)c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5ccccc45)c32)c1[2H].

What is the InChIKey of 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran?

The InChIKey is SRVPXISNYJUTQN-RFALWLHJSA-N. The full InChI is InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-27-44-43(29-33)48-41(24-13-25-45(48)49-44)46-37-20-9-11-22-39(37)47(40-23-12-10-21-38(40)46)42-30-35(32-16-5-2-6-17-32)28-34-18-7-8-19-36(34)42/h1-30H/i7D,8D,13D,18D,19D,24D,25D,26D,27D,28D,29D,30D.

What are the key properties of 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran?

1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran has a molecular weight of 634.84 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,8-hexadeuterio-9-[10-(2,4,5,6,7,8-hexadeuterio-3-phenylnaphthalen-1-yl)anthracen-9-yl]-2-phenyldibenzofuran is sourced from PubChem (CID 170663940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).