11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole

C50H31N5S — CID 153460232

IUPAC11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4-c4ccccc4)cnc3-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1
InChIInChI=1S/C50H31N5S/c1-4-16-32(17-5-1)36-22-10-11-23-37(36)35-28-42(49-53-47(33-18-6-2-7-19-33)52-48(54-49)34-20-8-3-9-21-34)50(51-31-35)55-43-26-14-12-24-38(43)40-30-46-41(29-44(40)55)39-25-13-15-27-45(39)56-46/h1-31H
InChIKeyLKGIXMKJOPFMLX-UHFFFAOYSA-N
MW733.90 g/mol
LogP13.07
Rot. Bonds6

About 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole

11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 153460232) has the molecular formula C50H31N5S and a molecular weight of 733.90 g/mol. Its IUPAC name is 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID153460232
Molecular FormulaC50H31N5S
Molecular Weight733.90 g/mol
Exact Mass733.23
IUPAC Name11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4-c4ccccc4)cnc3-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1
InChIInChI=1S/C50H31N5S/c1-4-16-32(17-5-1)36-22-10-11-23-37(36)35-28-42(49-53-47(33-18-6-2-7-19-33)52-48(54-49)34-20-8-3-9-21-34)50(51-31-35)55-43-26-14-12-24-38(43)40-30-46-41(29-44(40)55)39-25-13-15-27-45(39)56-46/h1-31H
InChIKeyLKGIXMKJOPFMLX-UHFFFAOYSA-N
XLogP13.07
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
CID 147401604
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153460421
11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
CID 168783959
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 153459540
11-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164779105
7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 146280998
2-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153459818
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 149371040
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 153460253
3-dibenzothiophen-2-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 165030110
3,6-ditert-butyl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]carbazole;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]carbazole
CID 162049895

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole (CID 153460232) is 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4-c4ccccc4)cnc3-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1.
What is the InChIKey of 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is LKGIXMKJOPFMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S/c1-4-16-32(17-5-1)36-22-10-11-23-37(36)35-28-42(49-53-47(33-18-6-2-7-19-33)52-48(54-49)34-20-8-3-9-21-34)50(51-31-35)55-43-26-14-12-24-38(43)40-30-46-41(29-44(40)55)39-25-13-15-27-45(39)56-46/h1-31H.
What are the key properties of 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole?
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 733.90 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 153460232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).