1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran

C38H24O — CID 167405469

IUPAC1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H]
InChIInChI=1S/C38H24O/c1-3-11-25(12-4-1)27-20-22-35-34(23-27)29-21-19-28(24-36(29)39-35)38-32-17-9-7-15-30(32)37(26-13-5-2-6-14-26)31-16-8-10-18-33(31)38/h1-24H/i1D,3D,4D,11D,12D,19D,20D,21D,22D,23D,24D
InChIKeyMCYFEWBTWJZWQO-MUFPTOCHSA-N
MW507.68 g/mol
LogP10.89
Rot. Bonds3

About 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran

1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 167405469) has the molecular formula C38H24O and a molecular weight of 507.68 g/mol. Its IUPAC name is 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
PubChem CID167405469
Molecular FormulaC38H24O
Molecular Weight507.68 g/mol
Exact Mass507.25
IUPAC Name1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H]
InChIInChI=1S/C38H24O/c1-3-11-25(12-4-1)27-20-22-35-34(23-27)29-21-19-28(24-36(29)39-35)38-32-17-9-7-15-30(32)37(26-13-5-2-6-14-26)31-16-8-10-18-33(31)38/h1-24H/i1D,3D,4D,11D,12D,19D,20D,21D,22D,23D,24D
InChIKeyMCYFEWBTWJZWQO-MUFPTOCHSA-N
XLogP10.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 167406167
1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663922
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406280
1,2,4,6,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662978
1,2,4,6,7,9-hexadeuterio-3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405359
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 166587579
1,3,4-trideuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 176786288
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 166587716
1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662464

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran?
The IUPAC name of 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran (CID 167405469) is 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H].
What is the InChIKey of 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran?
The InChIKey is MCYFEWBTWJZWQO-MUFPTOCHSA-N. The full InChI is InChI=1S/C38H24O/c1-3-11-25(12-4-1)27-20-22-35-34(23-27)29-21-19-28(24-36(29)39-35)38-32-17-9-7-15-30(32)37(26-13-5-2-6-14-26)31-16-8-10-18-33(31)38/h1-24H/i1D,3D,4D,11D,12D,19D,20D,21D,22D,23D,24D.
What are the key properties of 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran?
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 507.68 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 167405469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).