5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole

C45H28N4OS — CID 137483276

IUPAC5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2sc3c(ccc4c3c3ccccc3n4-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)c2CC1
InChIInChI=1S/C45H28N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)33-18-11-20-38-40(33)34-26-29(22-25-37(34)50-38)49-35-19-9-7-17-32(35)41-36(49)24-23-31-30-16-8-10-21-39(30)51-42(31)41/h1-7,9-15,17-26H,8,16H2
InChIKeyNOLHFZRLMMUROM-UHFFFAOYSA-N
MW672.81 g/mol
LogP12.04
Rot. Bonds4

About 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole

5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 137483276) has the molecular formula C45H28N4OS and a molecular weight of 672.81 g/mol. Its IUPAC name is 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID137483276
Molecular FormulaC45H28N4OS
Molecular Weight672.81 g/mol
Exact Mass672.20
IUPAC Name5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2sc3c(ccc4c3c3ccccc3n4-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)c2CC1
InChIInChI=1S/C45H28N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)33-18-11-20-38-40(33)34-26-29(22-25-37(34)50-38)49-35-19-9-7-17-32(35)41-36(49)24-23-31-30-16-8-10-21-39(30)51-42(31)41/h1-7,9-15,17-26H,8,16H2
InChIKeyNOLHFZRLMMUROM-UHFFFAOYSA-N
XLogP12.04
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130231214
9-[9-[9-[4-(3,4-dihydrocarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole
CID 174283920
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 118699664
9-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 166953309
4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-dibenzofuran-2-ylcarbazole
CID 139556325
CID 174102437
CID 174102437
19-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917192
9-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-phenylcarbazole
CID 176725762
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166592032
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 167377446
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-3-yl]-1,2-dihydrocarbazole
CID 170074157
12-phenyl-2-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 171591794

Frequently Asked Questions

What is the IUPAC name of 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole (CID 137483276) is 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole is C1=Cc2sc3c(ccc4c3c3ccccc3n4-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)c2CC1.
What is the InChIKey of 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is NOLHFZRLMMUROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)33-18-11-20-38-40(33)34-26-29(22-25-37(34)50-38)49-35-19-9-7-17-32(35)41-36(49)24-23-31-30-16-8-10-21-39(30)51-42(31)41/h1-7,9-15,17-26H,8,16H2.
What are the key properties of 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole?
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 672.81 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 137483276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).