1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole

C45H26N4OS — CID 164932774

IUPAC1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c43)n2)c([2H])c1[2H]
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)35-23-22-29(26-38(35)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-36-19-9-7-16-31(36)33-24-25-34-32-17-8-10-21-39(32)51-42(34)41(33)49/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,19D,21D,24D,25D
InChIKeyUNJDORTVWAETPS-XLHFUNAOSA-N
MW690.92 g/mol
LogP12.24
Rot. Bonds4

About 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 164932774) has the molecular formula C45H26N4OS and a molecular weight of 690.92 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID164932774
Molecular FormulaC45H26N4OS
Molecular Weight690.92 g/mol
Exact Mass690.31
IUPAC Name1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c43)n2)c([2H])c1[2H]
InChIInChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)35-23-22-29(26-38(35)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-36-19-9-7-16-31(36)33-24-25-34-32-17-8-10-21-39(32)51-42(34)41(33)49/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,19D,21D,24D,25D
InChIKeyUNJDORTVWAETPS-XLHFUNAOSA-N
XLogP12.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 164932971
1,2,3,6,7,8,9,10,11-nonadeuterio-12-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 164932878
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932802
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932732
1,2,3,4,5,6,7,8,9,10-decadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 172513397
1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164932946
1,2,3,4,6,7,8,9,10,12-decadeuterio-11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 164933098
12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164932662
1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113231
1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole
CID 177098134
4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 164932851
1,3,4,7,8,9,10,12-octadeuterio-11-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-b]carbazole
CID 164933091

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 164932774) is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c43)n2)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is UNJDORTVWAETPS-XLHFUNAOSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)35-23-22-29(26-38(35)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-36-19-9-7-16-31(36)33-24-25-34-32-17-8-10-21-39(32)51-42(34)41(33)49/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,19D,21D,24D,25D.
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole?
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 690.92 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 164932774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).