2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole

C50H31N5S — CID 153091594

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2cnc(-c3ccc4sc5cc6c(cc5c4c3)c3ccccc3n6-c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C50H31N5S/c1-5-15-32(16-6-1)36-28-42(50-53-48(33-17-7-2-8-18-33)52-49(54-50)34-19-9-3-10-20-34)47(51-31-36)35-25-26-45-40(27-35)41-29-39-38-23-13-14-24-43(38)55(37-21-11-4-12-22-37)44(39)30-46(41)56-45/h1-31H
InChIKeyVPGORKHOZSQDFW-UHFFFAOYSA-N
MW733.90 g/mol
LogP13.07
Rot. Bonds6

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole (PubChem CID 153091594) has the molecular formula C50H31N5S and a molecular weight of 733.90 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
PubChem CID153091594
Molecular FormulaC50H31N5S
Molecular Weight733.90 g/mol
Exact Mass733.23
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2cnc(-c3ccc4sc5cc6c(cc5c4c3)c3ccccc3n6-c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C50H31N5S/c1-5-15-32(16-6-1)36-28-42(50-53-48(33-17-7-2-8-18-33)52-49(54-50)34-19-9-3-10-20-34)47(51-31-36)35-25-26-45-40(27-35)41-29-39-38-23-13-14-24-43(38)55(37-21-11-4-12-22-37)44(39)30-46(41)56-45/h1-31H
InChIKeyVPGORKHOZSQDFW-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

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
2-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 153459863
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 165012128
1-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;2-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;3-[5-(2,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 161110331
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153459816
2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 153460402
2-[4-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 153460200
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
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
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 165102369
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-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 158325699
2-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 153460408

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole (CID 153091594) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2cnc(-c3ccc4sc5cc6c(cc5c4c3)c3ccccc3n6-c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is VPGORKHOZSQDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S/c1-5-15-32(16-6-1)36-28-42(50-53-48(33-17-7-2-8-18-33)52-49(54-50)34-19-9-3-10-20-34)47(51-31-36)35-25-26-45-40(27-35)41-29-39-38-23-13-14-24-43(38)55(37-21-11-4-12-22-37)44(39)30-46(41)56-45/h1-31H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-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 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 153091594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).