1,2,3,4,6,7,8-heptadeuteriodibenzofuran

C12H8O — CID 90996406

IUPAC1,2,3,4,6,7,8-heptadeuteriodibenzofuran
SMILES[2H]c1cc2c(oc3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/i1D,2D,3D,4D,5D,7D,8D
InChIKeyTXCDCPKCNAJMEE-ILEPUGBJSA-N
MW175.24 g/mol
LogP3.59
Rot. Bonds

About 1,2,3,4,6,7,8-heptadeuteriodibenzofuran

1,2,3,4,6,7,8-heptadeuteriodibenzofuran (PubChem CID 90996406) has the molecular formula C12H8O and a molecular weight of 175.24 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuteriodibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,7,8-heptadeuteriodibenzofuran
PubChem CID90996406
Molecular FormulaC12H8O
Molecular Weight175.24 g/mol
Exact Mass175.10
IUPAC Name1,2,3,4,6,7,8-heptadeuteriodibenzofuran
SMILES[2H]c1cc2c(oc3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/i1D,2D,3D,4D,5D,7D,8D
InChIKeyTXCDCPKCNAJMEE-ILEPUGBJSA-N
XLogP3.59
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran
CID 167406451
CID 170927124
CID 170927124
1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 167405439
1,2,3,4,5,6,8,9-octadeuterionaphtho[1,2-b][1]benzofuran
CID 171430948
2-deuteriodibenzofuran
CID 90735776
1,2,3,4,6,8,9-heptadeuterio-7-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 167407336
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-dideuteriophenyl)anthracen-9-yl]dibenzofuran
CID 167406440
1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406745
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 153474926
7-bromo-1,2,4,6,9-pentadeuteriodibenzofuran
CID 171588033
1,2,3,4,7,8-hexadeuterio-6-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 167405602
1,2,3,4,6,8-hexadeuterio-7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167419434

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptadeuteriodibenzofuran?
The IUPAC name of 1,2,3,4,6,7,8-heptadeuteriodibenzofuran (CID 90996406) is 1,2,3,4,6,7,8-heptadeuteriodibenzofuran.
What is the SMILES notation for 1,2,3,4,6,7,8-heptadeuteriodibenzofuran?
The canonical SMILES for 1,2,3,4,6,7,8-heptadeuteriodibenzofuran is [2H]c1cc2c(oc3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,6,7,8-heptadeuteriodibenzofuran?
The InChIKey is TXCDCPKCNAJMEE-ILEPUGBJSA-N. The full InChI is InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/i1D,2D,3D,4D,5D,7D,8D.
What are the key properties of 1,2,3,4,6,7,8-heptadeuteriodibenzofuran?
1,2,3,4,6,7,8-heptadeuteriodibenzofuran has a molecular weight of 175.24 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8-heptadeuteriodibenzofuran is sourced from PubChem (CID 90996406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).