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

C45H28N4S — CID 164960183

IUPAC12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)c4)c3)n2)cc1
InChIInChI=1S/C45H28N4S/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)33-19-11-17-31(27-33)32-18-12-20-34(28-32)49-38-23-9-7-21-35(38)36-25-26-40-41(42(36)49)37-22-8-10-24-39(37)50-40/h1-28H
InChIKeyHACLTPDTPDRFLH-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.00
Rot. Bonds5

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

12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 164960183) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID164960183
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)c4)c3)n2)cc1
InChIInChI=1S/C45H28N4S/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)33-19-11-17-31(27-33)32-18-12-20-34(28-32)49-38-23-9-7-21-35(38)36-25-26-40-41(42(36)49)37-22-8-10-24-39(37)50-40/h1-28H
InChIKeyHACLTPDTPDRFLH-UHFFFAOYSA-N
XLogP12.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 154946600
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-11-[3-(3-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165566
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357
1-dibenzothiophen-3-yl-9-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 163716128
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375

Frequently Asked Questions

What is the IUPAC name of 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 164960183) is 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)c4)c3)n2)cc1.
What is the InChIKey of 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is HACLTPDTPDRFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)33-19-11-17-31(27-33)32-18-12-20-34(28-32)49-38-23-9-7-21-35(38)36-25-26-40-41(42(36)49)37-22-8-10-24-39(37)50-40/h1-28H.
What are the key properties of 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 656.81 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 164960183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).