12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole

C45H26N4OS — CID 165165923

IUPAC12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)cc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-32-35-26-30(20-23-37(35)50-38(32)25-29)49-36-17-9-7-15-31(36)33-22-24-40-41(42(33)49)34-16-8-10-18-39(34)51-40/h1-26H/i1D,3D,4D,11D,12D
InChIKeyMJVDIUWPSACPAY-KTRFVSTQSA-N
MW675.83 g/mol
LogP12.24
Rot. Bonds4

About 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole

12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 165165923) has the molecular formula C45H26N4OS and a molecular weight of 675.83 g/mol. Its IUPAC name is 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID165165923
Molecular FormulaC45H26N4OS
Molecular Weight675.83 g/mol
Exact Mass675.21
IUPAC Name12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)cc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-32-35-26-30(20-23-37(35)50-38(32)25-29)49-36-17-9-7-15-31(36)33-22-24-40-41(42(33)49)34-16-8-10-18-39(34)51-40/h1-26H/i1D,3D,4D,11D,12D
InChIKeyMJVDIUWPSACPAY-KTRFVSTQSA-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

Analyze 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 165166056
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzothiophen-2-yl]carbazole
CID 169010716
11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-5-phenylindolo[3,2-b]carbazole
CID 165165919
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-dibenzothiophen-1-ylphenyl)carbazole
CID 142568311
9-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 169011197
9-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-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 165165879
9-[7-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzothiophen-2-yl]carbazole
CID 169010720
5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 165165860
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-18-yl]carbazole
CID 162781309
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 165165809
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
14-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 165165974

Frequently Asked Questions

What is the IUPAC name of 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole (CID 165165923) is 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)cc34)n2)c([2H])c1[2H].
What is the InChIKey of 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is MJVDIUWPSACPAY-KTRFVSTQSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-32-35-26-30(20-23-37(35)50-38(32)25-29)49-36-17-9-7-15-31(36)33-22-24-40-41(42(33)49)34-16-8-10-18-39(34)51-40/h1-26H/i1D,3D,4D,11D,12D.
What are the key properties of 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole?
12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]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 12-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 165165923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).