9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole

C51H34N4OS — CID 166962264

IUPAC9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole
SMILESc1ccc(C2=NC(c3cccc4c3sc3cccc(-c5cccc6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c56)c34)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C51H34N4OS/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)39-23-11-22-38-47-37(21-13-27-45(47)57-48(38)39)36-20-12-26-44-46(36)40-30-33(28-29-43(40)56-44)55-41-24-9-7-18-34(41)35-19-8-10-25-42(35)55/h1-30,49,51,53H,(H,52,54)
InChIKeyMJGOGXRSXCGHHX-UHFFFAOYSA-N
MW750.93 g/mol
LogP13.06
Rot. Bonds5

About 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole

9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole (PubChem CID 166962264) has the molecular formula C51H34N4OS and a molecular weight of 750.93 g/mol. Its IUPAC name is 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole.

Molecular Properties

Compound Name9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole
PubChem CID166962264
Molecular FormulaC51H34N4OS
Molecular Weight750.93 g/mol
Exact Mass750.25
IUPAC Name9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole
SMILESc1ccc(C2=NC(c3cccc4c3sc3cccc(-c5cccc6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c56)c34)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C51H34N4OS/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)39-23-11-22-38-47-37(21-13-27-45(47)57-48(38)39)36-20-12-26-44-46(36)40-30-33(28-29-43(40)56-44)55-41-24-9-7-18-34(41)35-19-8-10-25-42(35)55/h1-30,49,51,53H,(H,52,54)
InChIKeyMJGOGXRSXCGHHX-UHFFFAOYSA-N
XLogP13.06
TPSA54.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 513.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[6-[8-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzofuran-2-yl]carbazole
CID 163673549
9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole
CID 166962038
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 166961997
9-[16-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]carbazole
CID 146664854
9-[19-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-6-yl]carbazole
CID 146664344
9-[7-[9-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]carbazole
CID 166962590
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-yl]carbazole
CID 166962389
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166961184
3-dibenzofuran-4-yl-9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 145077505
9-[8-[8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzofuran-2-yl]carbazole
CID 166962098
9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
CID 166962552
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

Frequently Asked Questions

What is the IUPAC name of 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole?
The IUPAC name of 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole (CID 166962264) is 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole.
What is the SMILES notation for 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole?
The canonical SMILES for 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole is c1ccc(C2=NC(c3cccc4c3sc3cccc(-c5cccc6oc7ccc(-n8c9ccccc9c9ccccc98)cc7c56)c34)NC(c3ccccc3)N2)cc1.
What is the InChIKey of 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole?
The InChIKey is MJGOGXRSXCGHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4OS/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)39-23-11-22-38-47-37(21-13-27-45(47)57-48(38)39)36-20-12-26-44-46(36)40-30-33(28-29-43(40)56-44)55-41-24-9-7-18-34(41)35-19-8-10-25-42(35)55/h1-30,49,51,53H,(H,52,54).
What are the key properties of 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole?
9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole has a molecular weight of 750.93 g/mol, XLogP of 13.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[6-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 166962264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).