1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole

C54H34N2S — CID 169012025

IUPAC1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc4sc5ccccc5c4c3)c([2H])c([2H])c1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C54H34N2S/c1-3-14-35(15-4-1)40-18-7-10-22-47(40)56-48-23-11-8-19-42(48)44-32-37(26-29-49(44)56)38-27-30-50-46(33-38)54-41(36-16-5-2-6-17-36)21-13-24-51(54)55(50)39-28-31-53-45(34-39)43-20-9-12-25-52(43)57-53/h1-34H/i8D,11D,19D,23D,26D,29D,32D
InChIKeyGGRUVYQGKNQNGV-PCIDJLOZSA-N
MW749.99 g/mol
LogP15.25
Rot. Bonds5

About 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole

1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole (PubChem CID 169012025) has the molecular formula C54H34N2S and a molecular weight of 749.99 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole.

Molecular Properties

Compound Name1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
PubChem CID169012025
Molecular FormulaC54H34N2S
Molecular Weight749.99 g/mol
Exact Mass749.29
IUPAC Name1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc4sc5ccccc5c4c3)c([2H])c([2H])c1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C54H34N2S/c1-3-14-35(15-4-1)40-18-7-10-22-47(40)56-48-23-11-8-19-42(48)44-32-37(26-29-49(44)56)38-27-30-50-46(33-38)54-41(36-16-5-2-6-17-36)21-13-24-51(54)55(50)39-28-31-53-45(34-39)43-20-9-12-25-52(43)57-53/h1-34H/i8D,11D,19D,23D,26D,29D,32D
InChIKeyGGRUVYQGKNQNGV-PCIDJLOZSA-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 ≤ 500749.99
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4,5,7,8-heptadeuterio-6-(5,9-diphenylcarbazol-3-yl)-9-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169012054
1,2,3,4,5,7,8-heptadeuterio-9-(3-phenylphenyl)-6-[5-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 169012272
1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 169012084
9-dibenzothiophen-2-yl-3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylcarbazole
CID 170072891
9-dibenzothiophen-2-yl-5-phenyl-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170072885
1,2,3,4,5,7,8-heptadeuterio-9-[4-(4-phenylphenyl)phenyl]-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169011906
1,2,3,4,5,7,8-heptadeuterio-6-[5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 169011944
1,2,3,4,5,7,8-heptadeuterio-9-(2-phenylphenyl)-6-[6-phenyl-9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 169011849
1,2,3,4-tetradeuterio-9-[9-[8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole
CID 170517793
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenylcarbazole
CID 163988724
6-(9-dibenzothiophen-2-ylcarbazol-3-yl)-2-phenyl-9-(2-phenylphenyl)carbazole
CID 170072587
6-(9-dibenzothiophen-2-ylcarbazol-3-yl)-1-phenyl-9-(2-phenylphenyl)carbazole
CID 170072459

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole?
The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole (CID 169012025) is 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole.
What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole?
The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc4sc5ccccc5c4c3)c([2H])c([2H])c1n2-c1ccccc1-c1ccccc1.
What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole?
The InChIKey is GGRUVYQGKNQNGV-PCIDJLOZSA-N. The full InChI is InChI=1S/C54H34N2S/c1-3-14-35(15-4-1)40-18-7-10-22-47(40)56-48-23-11-8-19-42(48)44-32-37(26-29-49(44)56)38-27-30-50-46(33-38)54-41(36-16-5-2-6-17-36)21-13-24-51(54)55(50)39-28-31-53-45(34-39)43-20-9-12-25-52(43)57-53/h1-34H/i8D,11D,19D,23D,26D,29D,32D.
What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole?
1,2,3,4,5,7,8-heptadeuterio-6-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole has a molecular weight of 749.99 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-(9-dibenzothiophen-2-yl-5-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole is sourced from PubChem (CID 169012025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).