1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C51H32N4S — CID 169280094

IUPAC1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)n4)c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C51H32N4S/c1-3-14-33(15-4-1)36-16-11-17-37(32-36)34-28-30-35(31-29-34)49-52-50(54-51(53-49)43-24-12-22-40-39-20-8-10-27-46(39)56-48(40)43)42-23-13-26-45-47(42)41-21-7-9-25-44(41)55(45)38-18-5-2-6-19-38/h1-32H/i2D,5D,6D,7D,8D,9D,10D,12D,13D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D
InChIKeySQDJMBHMJGHRRM-KPFVUCBFSA-N
MW752.03 g/mol
LogP13.67
Rot. Bonds6

About 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 169280094) has the molecular formula C51H32N4S and a molecular weight of 752.03 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

Compound Name1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
PubChem CID169280094
Molecular FormulaC51H32N4S
Molecular Weight752.03 g/mol
Exact Mass751.35
IUPAC Name1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)n4)c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C51H32N4S/c1-3-14-33(15-4-1)36-16-11-17-37(32-36)34-28-30-35(31-29-34)49-52-50(54-51(53-49)43-24-12-22-40-39-20-8-10-27-46(39)56-48(40)43)42-23-13-26-45-47(42)41-21-7-9-25-44(41)55(45)38-18-5-2-6-19-38/h1-32H/i2D,5D,6D,7D,8D,9D,10D,12D,13D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D
InChIKeySQDJMBHMJGHRRM-KPFVUCBFSA-N
XLogP13.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.03
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole with MolForge

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Related Compounds

1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 169280161
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280077
1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole
CID 171591638
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749005
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 169279960
1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519828
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 176637265
1,2,3,4,5,6,7,8-octadeuterio-9-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-5-phenylphenyl]carbazole
CID 170536745
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazole
CID 176637258
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazole
CID 176637246
1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 176767110
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749080

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 169280094) is 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.
What is the SMILES notation for 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)n4)c([2H])c([2H])c([2H])c32)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The InChIKey is SQDJMBHMJGHRRM-KPFVUCBFSA-N. The full InChI is InChI=1S/C51H32N4S/c1-3-14-33(15-4-1)36-16-11-17-37(32-36)34-28-30-35(31-29-34)49-52-50(54-51(53-49)43-24-12-22-40-39-20-8-10-27-46(39)56-48(40)43)42-23-13-26-45-47(42)41-21-7-9-25-44(41)55(45)38-18-5-2-6-19-38/h1-32H/i2D,5D,6D,7D,8D,9D,10D,12D,13D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D.
What are the key properties of 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 752.03 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 169280094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).