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

C45H26N4O2 — CID 162781384

IUPAC9-[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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cc5c(cc34)oc3cc(-n4c6ccccc6c6ccccc64)ccc35)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C45H26N4O2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-33-35-25-42-36(26-41(35)50-39(33)23-29)34-22-20-30(24-40(34)51-42)49-37-17-9-7-15-31(37)32-16-8-10-18-38(32)49/h1-26H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D
InChIKeyAOKTUSZNLYZRFZ-IGSHGBDJSA-N
MW664.79 g/mol
LogP11.77
Rot. Bonds4

About 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

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 (PubChem CID 162781384) has the molecular formula C45H26N4O2 and a molecular weight of 664.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID162781384
Molecular FormulaC45H26N4O2
Molecular Weight664.79 g/mol
Exact Mass664.27
IUPAC Name9-[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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cc5c(cc34)oc3cc(-n4c6ccccc6c6ccccc64)ccc35)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C45H26N4O2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-33-35-25-42-36(26-41(35)50-39(33)23-29)34-22-20-30(24-40(34)51-42)49-37-17-9-7-15-31(37)32-16-8-10-18-38(32)49/h1-26H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D
InChIKeyAOKTUSZNLYZRFZ-IGSHGBDJSA-N
XLogP11.77
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole
CID 177129442
9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 168770415
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-[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-[6-[4-dibenzofuran-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 160655229
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
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 146335707
3-[9-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-dibenzofuran-3-ylcarbazole
CID 169060653
9-[4-(7-carbazol-9-yldibenzofuran-2-yl)-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl]carbazole
CID 170371144
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 165166056
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
3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 168769843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cc5c(cc34)oc3cc(-n4c6ccccc6c6ccccc64)ccc35)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is AOKTUSZNLYZRFZ-IGSHGBDJSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-33-35-25-42-36(26-41(35)50-39(33)23-29)34-22-20-30(24-40(34)51-42)49-37-17-9-7-15-31(37)32-16-8-10-18-38(32)49/h1-26H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D.
What are the key properties of 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?
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 has a molecular weight of 664.79 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162781384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).