9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole

C45H26N4OS — CID 158219453

IUPAC9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cc(-n5c6ccccc6c6ccccc65)ccc34)nc(-c3cccc4c3sc3ccccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)43-46-44(48-45(47-43)36-17-10-16-35-34-15-6-9-20-41(34)51-42(35)36)28-21-23-32-33-24-22-29(26-40(33)50-39(32)25-28)49-37-18-7-4-13-30(37)31-14-5-8-19-38(31)49/h1-26H/i1D,2D,3D,11D,12D
InChIKeyWUMKHURDWYBIAU-QJJXXHCMSA-N
MW675.83 g/mol
LogP12.24
Rot. Bonds4

About 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole

9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole (PubChem CID 158219453) has the molecular formula C45H26N4OS and a molecular weight of 675.83 g/mol. Its IUPAC name is 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole.

Molecular Properties

Compound Name9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
PubChem CID158219453
Molecular FormulaC45H26N4OS
Molecular Weight675.83 g/mol
Exact Mass675.21
IUPAC Name9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cc(-n5c6ccccc6c6ccccc65)ccc34)nc(-c3cccc4c3sc3ccccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)43-46-44(48-45(47-43)36-17-10-16-35-34-15-6-9-20-41(34)51-42(35)36)28-21-23-32-33-24-22-29(26-40(33)50-39(32)25-28)49-37-18-7-4-13-30(37)31-14-5-8-19-38(31)49/h1-26H/i1D,2D,3D,11D,12D
InChIKeyWUMKHURDWYBIAU-QJJXXHCMSA-N
XLogP12.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
CID 166953128
9-[7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzofuran-3-yl]carbazole
CID 163660438
2-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770642
9-[17-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]carbazole
CID 162781384
2-dibenzothiophen-4-yl-4-[7-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770134
2-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769925
2-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769762
9-[8-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 162055550
12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 165165954
9-[8-[4-dibenzofuran-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[8-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[8-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 158185125
1-(4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534650
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-7-yl]carbazole
CID 146664465

Frequently Asked Questions

What is the IUPAC name of 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole?
The IUPAC name of 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole (CID 158219453) is 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole.
What is the SMILES notation for 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole?
The canonical SMILES for 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cc(-n5c6ccccc6c6ccccc65)ccc34)nc(-c3cccc4c3sc3ccccc34)n2)c([2H])c1[2H].
What is the InChIKey of 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole?
The InChIKey is WUMKHURDWYBIAU-QJJXXHCMSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)43-46-44(48-45(47-43)36-17-10-16-35-34-15-6-9-20-41(34)51-42(35)36)28-21-23-32-33-24-22-29(26-40(33)50-39(32)25-28)49-37-18-7-4-13-30(37)31-14-5-8-19-38(31)49/h1-26H/i1D,2D,3D,11D,12D.
What are the key properties of 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole?
9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole has a molecular weight of 675.83 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole is sourced from PubChem (CID 158219453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).