1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran

C77H46O2S2 — CID 165105630

IUPAC1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H].[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c(sc7c([2H])c([2H])c([2H])c([2H])c76)c5[2H])c5c([2H])c(C)c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C39H24OS.C38H22OS/c1-23-14-17-32-33(20-23)39(25-16-19-29-28-9-5-7-13-36(28)41-37(29)22-25)31-11-3-2-10-30(31)38(32)24-15-18-27-26-8-4-6-12-34(26)40-35(27)21-24;1-3-14-29-27(12-1)36(23-20-21-25-24-10-5-7-18-33(24)39-34(25)22-23)28-13-2-4-15-30(28)37(29)32-17-9-16-31-26-11-6-8-19-35(26)40-38(31)32/h2-22H,1H3;1-22H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D
InChIKeyZBMYDQAHRJKUKY-KGASOVIHSA-N
MW1110.61 g/mol
LogP23.50
Rot. Bonds4

About 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran

1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran (PubChem CID 165105630) has the molecular formula C77H46O2S2 and a molecular weight of 1110.61 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran
PubChem CID165105630
Molecular FormulaC77H46O2S2
Molecular Weight1110.61 g/mol
Exact Mass1109.56
IUPAC Name1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H].[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c(sc7c([2H])c([2H])c([2H])c([2H])c76)c5[2H])c5c([2H])c(C)c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C39H24OS.C38H22OS/c1-23-14-17-32-33(20-23)39(25-16-19-29-28-9-5-7-13-36(28)41-37(29)22-25)31-11-3-2-10-30(31)38(32)24-15-18-27-26-8-4-6-12-34(26)40-35(27)21-24;1-3-14-29-27(12-1)36(23-20-21-25-24-10-5-7-18-33(24)39-34(25)22-23)28-13-2-4-15-30(28)37(29)32-17-9-16-31-26-11-6-8-19-35(26)40-38(31)32/h2-22H,1H3;1-22H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D
InChIKeyZBMYDQAHRJKUKY-KGASOVIHSA-N
XLogP23.50
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.61
LogP ≤ 523.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran with MolForge

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Related Compounds

1,2,4,6,7,8,9,10,11-nonadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 153436637
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene
CID 156624986
1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 166587549
1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzothiophene;1,2,3,4,7,8,9-heptadeuterio-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 162013152
1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene
CID 172513428
1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 166587357
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 171402502
1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene;1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 158926192
2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-[1,2,4,6,9-pentadeuterio-7-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171597032
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
1,2,4,6,7,9-hexadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405899
1,2,3,6,7,8,9,10,11-nonadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[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]naphtho[2,3-b][1]benzothiole
CID 158869481

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran (CID 165105630) is 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H].[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c(sc7c([2H])c([2H])c([2H])c([2H])c76)c5[2H])c5c([2H])c(C)c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is ZBMYDQAHRJKUKY-KGASOVIHSA-N. The full InChI is InChI=1S/C39H24OS.C38H22OS/c1-23-14-17-32-33(20-23)39(25-16-19-29-28-9-5-7-13-36(28)41-37(29)22-25)31-11-3-2-10-30(31)38(32)24-15-18-27-26-8-4-6-12-34(26)40-35(27)21-24;1-3-14-29-27(12-1)36(23-20-21-25-24-10-5-7-18-33(24)39-34(25)22-23)28-13-2-4-15-30(28)37(29)32-17-9-16-31-26-11-6-8-19-35(26)40-38(31)32/h2-22H,1H3;1-22H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D.
What are the key properties of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran?
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 1110.61 g/mol, XLogP of 23.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 165105630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).