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

C45H31N4S+ — CID 144943216

IUPAC12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2=NC(c3cccc(-n4c5cc(-c6ccccc6)ccc5c5ccc6c7ccccc7sc6c54)c3)=[NH+]C(c3ccccc3)N2)cc1
InChIInChI=1S/C45H30N4S/c1-4-13-29(14-5-1)32-23-24-35-37-25-26-38-36-21-10-11-22-40(36)50-42(38)41(37)49(39(35)28-32)34-20-12-19-33(27-34)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28,43H,(H,46,47,48)/p+1
InChIKeyFJFMRJBLMCXVOG-UHFFFAOYSA-O
MW659.84 g/mol
LogP9.39
Rot. Bonds5

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

12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 144943216) has the molecular formula C45H31N4S+ and a molecular weight of 659.84 g/mol. Its IUPAC name is 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID144943216
Molecular FormulaC45H31N4S+
Molecular Weight659.84 g/mol
Exact Mass659.23
IUPAC Name12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2=NC(c3cccc(-n4c5cc(-c6ccccc6)ccc5c5ccc6c7ccccc7sc6c54)c3)=[NH+]C(c3ccccc3)N2)cc1
InChIInChI=1S/C45H30N4S/c1-4-13-29(14-5-1)32-23-24-35-37-25-26-38-36-21-10-11-22-40(36)50-42(38)41(37)49(39(35)28-32)34-20-12-19-33(27-34)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28,43H,(H,46,47,48)/p+1
InChIKeyFJFMRJBLMCXVOG-UHFFFAOYSA-O
XLogP9.39
TPSA43.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

15-phenyl-11-[3-(4-phenylphenyl)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;15-phenyl-11-[4-(3-phenylphenyl)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 161459940
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 145085099
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946496
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
CID 155006720
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 165076268
12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 137162761
12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165068336
12-[3-[6-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 126630940
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 144943216) is 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(C2=NC(c3cccc(-n4c5cc(-c6ccccc6)ccc5c5ccc6c7ccccc7sc6c54)c3)=[NH+]C(c3ccccc3)N2)cc1.
What is the InChIKey of 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is FJFMRJBLMCXVOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H30N4S/c1-4-13-29(14-5-1)32-23-24-35-37-25-26-38-36-21-10-11-22-40(36)50-42(38)41(37)49(39(35)28-32)34-20-12-19-33(27-34)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28,43H,(H,46,47,48)/p+1.
What are the key properties of 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 659.84 g/mol, XLogP of 9.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-3-ium-4-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 144943216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).