1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran

C30H18O — CID 177071660

IUPAC1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cccc4oc5ccccc5c34)c2c1[2H]
InChIInChI=1S/C30H18O/c1-3-10-21-19(8-1)16-17-23-26(21)18-20-9-2-4-11-22(20)29(23)25-13-7-15-28-30(25)24-12-5-6-14-27(24)31-28/h1-18H/i1D,2D,3D,4D,8D,9D,10D,11D,16D,17D,18D
InChIKeyCGNSTSZZGZIFRU-CAPCABQVSA-N
MW405.54 g/mol
LogP8.71
Rot. Bonds1

About 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran

1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran (PubChem CID 177071660) has the molecular formula C30H18O and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran.

Molecular Properties

Compound Name1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran
PubChem CID177071660
Molecular FormulaC30H18O
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC Name1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cccc4oc5ccccc5c34)c2c1[2H]
InChIInChI=1S/C30H18O/c1-3-10-21-19(8-1)16-17-23-26(21)18-20-9-2-4-11-22(20)29(23)25-13-7-15-28-30(25)24-12-5-6-14-27(24)31-28/h1-18H/i1D,2D,3D,4D,8D,9D,10D,11D,16D,17D,18D
InChIKeyCGNSTSZZGZIFRU-CAPCABQVSA-N
XLogP8.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071893
8-phenyl-1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,3-b][1]benzofuran
CID 177071619
1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662723
1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran
CID 171420789
3-(2,3,4,5,6-pentadeuteriophenyl)-7-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
CID 177072046
11-phenyl-10-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)naphtho[2,1-b][1]benzofuran
CID 177071499
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 153436635
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 153436512
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-[2-[3-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]phenyl]benzo[a]anthracene
CID 177072005
1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 164779699
7-phenyl-1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662721
1,2,3,4,5,6,8,9,10,11,12-undecadeuterio-7-pyren-4-ylbenzo[a]anthracene
CID 177071512

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran?
The IUPAC name of 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran (CID 177071660) is 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran.
What is the SMILES notation for 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran?
The canonical SMILES for 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c3c(c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c43)c(-c3cccc4oc5ccccc5c34)c2c1[2H].
What is the InChIKey of 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran?
The InChIKey is CGNSTSZZGZIFRU-CAPCABQVSA-N. The full InChI is InChI=1S/C30H18O/c1-3-10-21-19(8-1)16-17-23-26(21)18-20-9-2-4-11-22(20)29(23)25-13-7-15-28-30(25)24-12-5-6-14-27(24)31-28/h1-18H/i1D,2D,3D,4D,8D,9D,10D,11D,16D,17D,18D.
What are the key properties of 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran?
1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran has a molecular weight of 405.54 g/mol, XLogP of 8.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)dibenzofuran is sourced from PubChem (CID 177071660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).