12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

C50H31N5S — CID 164843578

IUPAC12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4ccc5c(c4)c4ccc6c7ccccc7sc6c4n5-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C50H31N5S/c1-3-10-34(11-4-1)48-52-49(54-50(53-48)36-23-19-33(20-24-36)38-12-9-29-51-31-38)35-21-17-32(18-22-35)37-25-28-44-43(30-37)41-26-27-42-40-15-7-8-16-45(40)56-47(42)46(41)55(44)39-13-5-2-6-14-39/h1-31H
InChIKeyUETGPGUUUHFKOP-UHFFFAOYSA-N
MW733.90 g/mol
LogP13.07
Rot. Bonds6

About 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 164843578) has the molecular formula C50H31N5S and a molecular weight of 733.90 g/mol. Its IUPAC name is 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID164843578
Molecular FormulaC50H31N5S
Molecular Weight733.90 g/mol
Exact Mass733.23
IUPAC Name12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4ccc5c(c4)c4ccc6c7ccccc7sc6c4n5-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C50H31N5S/c1-3-10-34(11-4-1)48-52-49(54-50(53-48)36-23-19-33(20-24-36)38-12-9-29-51-31-38)35-21-17-32(18-22-35)37-25-28-44-43(30-37)41-26-27-42-40-15-7-8-16-45(40)56-47(42)46(41)55(44)39-13-5-2-6-14-39/h1-31H
InChIKeyUETGPGUUUHFKOP-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

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,12-diphenyl-[1]benzothiolo[2,3-a]carbazole
CID 163588004
9-phenyl-3-[7-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 164843360
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946496
12-phenyl-3-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole;7-phenyl-10-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-b]carbazole;11-phenyl-8-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;5-phenyl-2-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole;12-phenyl-3-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole;7-phenyl-10-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole;11-phenyl-8-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;5-phenyl-2-[4-[4-phenyl-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167600353
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170407101
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
7-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 171591706
3-[6-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]-9,9-dimethylfluoren-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 118503314

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 164843578) is 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4ccc5c(c4)c4ccc6c7ccccc7sc6c4n5-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is UETGPGUUUHFKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S/c1-3-10-34(11-4-1)48-52-49(54-50(53-48)36-23-19-33(20-24-36)38-12-9-29-51-31-38)35-21-17-32(18-22-35)37-25-28-44-43(30-37)41-26-27-42-40-15-7-8-16-45(40)56-47(42)46(41)55(44)39-13-5-2-6-14-39/h1-31H.
What are the key properties of 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]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 12-phenyl-3-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 164843578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).