3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol

C51H31N5O6S — CID 174170439

IUPAC3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol
SMILESOc1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c2sc3c(O)c(-n4c5ccccc5c5c(-n6c7ccccc7c7ccccc76)cccc54)c(O)c(O)c3c2c1O
InChIInChI=1S/C51H31N5O6S/c57-41-37-38-42(58)45(61)40(56-33-23-12-9-20-30(33)36-34(24-13-25-35(36)56)55-31-21-10-7-18-28(31)29-19-8-11-22-32(29)55)46(62)48(38)63-47(37)44(60)39(43(41)59)51-53-49(26-14-3-1-4-15-26)52-50(54-51)27-16-5-2-6-17-27/h1-25,57-62H
InChIKeyUSBWYJMDGBYIFQ-UHFFFAOYSA-N
MW841.91 g/mol
LogP11.67
Rot. Bonds5

About 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol

3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol (PubChem CID 174170439) has the molecular formula C51H31N5O6S and a molecular weight of 841.91 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol.

Molecular Properties

Compound Name3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol
PubChem CID174170439
Molecular FormulaC51H31N5O6S
Molecular Weight841.91 g/mol
Exact Mass841.20
IUPAC Name3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol
SMILESOc1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c2sc3c(O)c(-n4c5ccccc5c5c(-n6c7ccccc7c7ccccc76)cccc54)c(O)c(O)c3c2c1O
InChIInChI=1S/C51H31N5O6S/c57-41-37-38-42(58)45(61)40(56-33-23-12-9-20-30(33)36-34(24-13-25-35(36)56)55-31-21-10-7-18-28(31)29-19-8-11-22-32(29)55)46(62)48(38)63-47(37)44(60)39(43(41)59)51-53-49(26-14-3-1-4-15-26)52-50(54-51)27-16-5-2-6-17-27/h1-25,57-62H
InChIKeyUSBWYJMDGBYIFQ-UHFFFAOYSA-N
XLogP11.67
TPSA169.91 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500841.91
LogP ≤ 511.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

8-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylcarbazol-9-yl)dibenzofuran-1,2,4,6,7,9-hexol
CID 174169203
4-carbazol-9-yl-9-[2-[6-(2-carbazol-9-yl-3-phenylphenyl)-2-phenylpyrimidin-4-yl]-3-phenylphenyl]carbazole
CID 138606200
4-[4-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216
9-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 121401452
6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
CID 170370909
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]carbazole
CID 166952899
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]carbazole
CID 118530397
9-[4-[4-(3-carbazol-9-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
CID 153300131
6-[9-[9-[4-phenyl-6-(2-phenyl-1,3-benzothiazol-5-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]carbazol-3-yl]benzene-1,2,3,4,5-pentol
CID 174170576
4-carbazol-9-yl-9-[3-phenyl-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170097372
11-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 171591411
9-[4-(9-carbazol-9-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 163690161

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol?
The IUPAC name of 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol (CID 174170439) is 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol.
What is the SMILES notation for 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol?
The canonical SMILES for 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol is Oc1c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c2sc3c(O)c(-n4c5ccccc5c5c(-n6c7ccccc7c7ccccc76)cccc54)c(O)c(O)c3c2c1O.
What is the InChIKey of 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol?
The InChIKey is USBWYJMDGBYIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O6S/c57-41-37-38-42(58)45(61)40(56-33-23-12-9-20-30(33)36-34(24-13-25-35(36)56)55-31-21-10-7-18-28(31)29-19-8-11-22-32(29)55)46(62)48(38)63-47(37)44(60)39(43(41)59)51-53-49(26-14-3-1-4-15-26)52-50(54-51)27-16-5-2-6-17-27/h1-25,57-62H.
What are the key properties of 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol?
3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol has a molecular weight of 841.91 g/mol, XLogP of 11.67, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbazol-9-ylcarbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene-1,2,4,6,8,9-hexol is sourced from PubChem (CID 174170439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).