6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine

C50H31N5S — CID 163786053

IUPAC6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc5c4sc4cnccc45)n3)c2)cc1
InChIInChI=1S/C50H31N5S/c1-4-13-32(14-5-1)35-19-12-20-37(27-35)49-52-48(34-17-8-3-9-18-34)53-50(54-49)43-30-38(29-42-40-25-26-51-31-46(40)56-47(42)43)55-44-22-11-10-21-39(44)41-28-36(23-24-45(41)55)33-15-6-2-7-16-33/h1-31H
InChIKeyMSQREGZAYPCBBX-UHFFFAOYSA-N
MW733.90 g/mol
LogP13.07
Rot. Bonds6

About 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine

6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 163786053) has the molecular formula C50H31N5S and a molecular weight of 733.90 g/mol. Its IUPAC name is 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID163786053
Molecular FormulaC50H31N5S
Molecular Weight733.90 g/mol
Exact Mass733.23
IUPAC Name6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc5c4sc4cnccc45)n3)c2)cc1
InChIInChI=1S/C50H31N5S/c1-4-13-32(14-5-1)35-19-12-20-37(27-35)49-52-48(34-17-8-3-9-18-34)53-50(54-49)43-30-38(29-42-40-25-26-51-31-46(40)56-47(42)43)55-44-22-11-10-21-39(44)41-28-36(23-24-45(41)55)33-15-6-2-7-16-33/h1-31H
InChIKeyMSQREGZAYPCBBX-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

3-[4-phenyl-6-[4-[6-(3-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 161234795
3-[4-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 152834024
8-[4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 172500242
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 118508078
9-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]carbazole
CID 170228490
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]carbazole;9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]carbazole;9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]carbazole
CID 157328145
9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 160903722
9-[6-carbazol-9-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
CID 156548784
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 158853186
(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid;2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
CID 157123654
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-10-phenylbenzo[c]carbazole
CID 154968439
7-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole;7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 163778006

Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine (CID 163786053) is 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc5c4sc4cnccc45)n3)c2)cc1.
What is the InChIKey of 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is MSQREGZAYPCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S/c1-4-13-32(14-5-1)35-19-12-20-37(27-35)49-52-48(34-17-8-3-9-18-34)53-50(54-49)43-30-38(29-42-40-25-26-51-31-46(40)56-47(42)43)55-44-22-11-10-21-39(44)41-28-36(23-24-45(41)55)33-15-6-2-7-16-33/h1-31H.
What are the key properties of 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine?
6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine 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 6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 163786053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).