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

C51H32N4S2 — CID 163940278

IUPAC2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(C2=NC(c3ccc(-n4c5ccccc5c5ccc6sc7ccc(-c8ccc9sc%10ccccc%10c9c8)cc7c6c54)cc3)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C51H32N4S2/c1-3-11-31(12-4-1)49-52-50(32-13-5-2-6-14-32)54-51(53-49)33-19-23-36(24-20-33)55-42-17-9-7-15-37(42)39-25-28-46-47(48(39)55)41-30-35(22-27-45(41)57-46)34-21-26-44-40(29-34)38-16-8-10-18-43(38)56-44/h1-30,49H,(H,52,53,54)
InChIKeyCTSUTQCXKCKRLL-UHFFFAOYSA-N
MW764.98 g/mol
LogP13.68
Rot. Bonds5

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

2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 163940278) has the molecular formula C51H32N4S2 and a molecular weight of 764.98 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID163940278
Molecular FormulaC51H32N4S2
Molecular Weight764.98 g/mol
Exact Mass764.21
IUPAC Name2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(C2=NC(c3ccc(-n4c5ccccc5c5ccc6sc7ccc(-c8ccc9sc%10ccccc%10c9c8)cc7c6c54)cc3)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C51H32N4S2/c1-3-11-31(12-4-1)49-52-50(32-13-5-2-6-14-32)54-51(53-49)33-19-23-36(24-20-33)55-42-17-9-7-15-37(42)39-25-28-46-47(48(39)55)41-30-35(22-27-45(41)57-46)34-21-26-44-40(29-34)38-16-8-10-18-43(38)56-44/h1-30,49H,(H,52,53,54)
InChIKeyCTSUTQCXKCKRLL-UHFFFAOYSA-N
XLogP13.68
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.98
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379
2-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(2-phenylphenyl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 165077477
9-[17-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
CID 146664251
7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 166961463
9-(8-phenyldibenzothiophen-2-yl)-2-[6-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555390
3-dibenzothiophen-2-yl-9-[1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]carbazole
CID 163899540
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-1-yl]dibenzofuran-3-yl]carbazole
CID 166962153
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
9-[2-carbazol-9-yl-4-dibenzothiophen-2-yl-3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 163568640
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]carbazole
CID 166962570

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 163940278) is 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(C2=NC(c3ccc(-n4c5ccccc5c5ccc6sc7ccc(-c8ccc9sc%10ccccc%10c9c8)cc7c6c54)cc3)=NC(c3ccccc3)N2)cc1.
What is the InChIKey of 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is CTSUTQCXKCKRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S2/c1-3-11-31(12-4-1)49-52-50(32-13-5-2-6-14-32)54-51(53-49)33-19-23-36(24-20-33)55-42-17-9-7-15-37(42)39-25-28-46-47(48(39)55)41-30-35(22-27-45(41)57-46)34-21-26-44-40(29-34)38-16-8-10-18-43(38)56-44/h1-30,49H,(H,52,53,54).
What are the key properties of 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 764.98 g/mol, XLogP of 13.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-12-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 163940278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).