1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole

C54H34N2S — CID 172512049

IUPAC1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5n6-c5cc(-c6ccccc6)c([2H])c6sc7c([2H])cccc7c56)c([2H])c([2H])c43)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C54H34N2S/c1-3-13-35(14-4-1)37-23-27-41(28-24-37)55-47-20-10-7-17-42(47)45-31-38(25-29-49(45)55)39-26-30-50-46(32-39)43-18-8-11-21-48(43)56(50)51-33-40(36-15-5-2-6-16-36)34-53-54(51)44-19-9-12-22-52(44)57-53/h1-34H/i1D,3D,4D,7D,8D,10D,11D,13D,14D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,34D
InChIKeyNLZDEUDPAPJGAD-RDLGCRKTSA-N
MW768.10 g/mol
LogP15.25
Rot. Bonds5

About 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole (PubChem CID 172512049) has the molecular formula C54H34N2S and a molecular weight of 768.10 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole.

Molecular Properties

Compound Name1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
PubChem CID172512049
Molecular FormulaC54H34N2S
Molecular Weight768.10 g/mol
Exact Mass767.40
IUPAC Name1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5n6-c5cc(-c6ccccc6)c([2H])c6sc7c([2H])cccc7c56)c([2H])c([2H])c43)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C54H34N2S/c1-3-13-35(14-4-1)37-23-27-41(28-24-37)55-47-20-10-7-17-42(47)45-31-38(25-29-49(45)55)39-26-30-50-46(32-39)43-18-8-11-21-48(43)56(50)51-33-40(36-15-5-2-6-16-36)34-53-54(51)44-19-9-12-22-52(44)57-53/h1-34H/i1D,3D,4D,7D,8D,10D,11D,13D,14D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,34D
InChIKeyNLZDEUDPAPJGAD-RDLGCRKTSA-N
XLogP15.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.10
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole with MolForge

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Related Compounds

1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(1,2,4,6,8,9-hexadeuterio-7-phenyldibenzothiophen-3-yl)carbazol-3-yl]-9-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 172512031
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(2-phenylphenyl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 172512108
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171420255
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]-9-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 168748708
9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 171420259
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-[4-(4-phenylphenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171420277
1,2,3,4,5,7,8-heptadeuterio-9-[5-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292533
1,2,3,4,5,7,8-heptadeuterio-9-[5-dibenzothiophen-1-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292334
1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole
CID 170517831
1,2,3,4,5,6,7,8-octadeuterio-9-[1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6,7,9-hexadeuterio-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-2-yl]carbazole
CID 170517880
1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-dibenzothiophen-3-ylcarbazol-3-yl)-9-(2,4,6-trideuteriophenyl)carbazole
CID 172512112
1,2,3,4,5,7,8-heptadeuterio-6-(1,2,4,5,6,7,8-heptadeuterio-9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 164788730

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole?
The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole (CID 172512049) is 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole.
What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole?
The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5n6-c5cc(-c6ccccc6)c([2H])c6sc7c([2H])cccc7c56)c([2H])c([2H])c43)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole?
The InChIKey is NLZDEUDPAPJGAD-RDLGCRKTSA-N. The full InChI is InChI=1S/C54H34N2S/c1-3-13-35(14-4-1)37-23-27-41(28-24-37)55-47-20-10-7-17-42(47)45-31-38(25-29-49(45)55)39-26-30-50-46(32-39)43-18-8-11-21-48(43)56(50)51-33-40(36-15-5-2-6-16-36)34-53-54(51)44-19-9-12-22-52(44)57-53/h1-34H/i1D,3D,4D,7D,8D,10D,11D,13D,14D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,34D.
What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole?
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole has a molecular weight of 768.10 g/mol, XLogP of 15.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-(4,6-dideuterio-3-phenyldibenzothiophen-1-yl)carbazol-3-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole is sourced from PubChem (CID 172512049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).