1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole

C48H32N4S — CID 165165946

IUPAC1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole
SMILES[2H]c1cc([2H])c2c(c1[2H])-c1cc3c(cc1C2(C)C)c1c([2H])c([2H])cc([2H])c1n3-c1cccc2c1sc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C48H32N4S/c1-48(2)38-21-11-9-18-32(38)36-28-42-37(27-39(36)48)33-19-10-12-22-40(33)52(42)41-23-13-20-35-34-25-24-31(26-43(34)53-44(35)41)47-50-45(29-14-5-3-6-15-29)49-46(51-47)30-16-7-4-8-17-30/h3-28H,1-2H3/i9D,10D,18D,19D,21D,22D
InChIKeyXMLOPJFVOAWXEY-AXBKTVENSA-N
MW702.92 g/mol
LogP12.64
Rot. Bonds4

About 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole

1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole (PubChem CID 165165946) has the molecular formula C48H32N4S and a molecular weight of 702.92 g/mol. Its IUPAC name is 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole.

Molecular Properties

Compound Name1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole
PubChem CID165165946
Molecular FormulaC48H32N4S
Molecular Weight702.92 g/mol
Exact Mass702.27
IUPAC Name1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole
SMILES[2H]c1cc([2H])c2c(c1[2H])-c1cc3c(cc1C2(C)C)c1c([2H])c([2H])cc([2H])c1n3-c1cccc2c1sc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C48H32N4S/c1-48(2)38-21-11-9-18-32(38)36-28-42-37(27-39(36)48)33-19-10-12-22-40(33)52(42)41-23-13-20-35-34-25-24-31(26-43(34)53-44(35)41)47-50-45(29-14-5-3-6-15-29)49-46(51-47)30-16-7-4-8-17-30/h3-28H,1-2H3/i9D,10D,18D,19D,21D,22D
InChIKeyXMLOPJFVOAWXEY-AXBKTVENSA-N
XLogP12.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.92
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole with MolForge

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Related Compounds

1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 165166080
1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 172525924
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 165166047
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130330
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130291
1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 172525977
1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500053
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130504
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 169014751
9-[2-[4-(4-carbazol-9-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,8-heptadeuteriocarbazole
CID 177130636
7-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-5,10-diphenylbenzo[c]carbazole
CID 170412163
9-[7-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]pyrido[2,3-b]indole
CID 156578047

Frequently Asked Questions

What is the IUPAC name of 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole?
The IUPAC name of 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole (CID 165165946) is 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole.
What is the SMILES notation for 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole?
The canonical SMILES for 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole is [2H]c1cc([2H])c2c(c1[2H])-c1cc3c(cc1C2(C)C)c1c([2H])c([2H])cc([2H])c1n3-c1cccc2c1sc1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.
What is the InChIKey of 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole?
The InChIKey is XMLOPJFVOAWXEY-AXBKTVENSA-N. The full InChI is InChI=1S/C48H32N4S/c1-48(2)38-21-11-9-18-32(38)36-28-42-37(27-39(36)48)33-19-10-12-22-40(33)52(42)41-23-13-20-35-34-25-24-31(26-43(34)53-44(35)41)47-50-45(29-14-5-3-6-15-29)49-46(51-47)30-16-7-4-8-17-30/h3-28H,1-2H3/i9D,10D,18D,19D,21D,22D.
What are the key properties of 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole?
1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole has a molecular weight of 702.92 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole is sourced from PubChem (CID 165165946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).