12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole

C51H33N5 — CID 162425024

IUPAC12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c43)n2)c([2H])c1[2H]
InChIInChI=1S/C51H33N5/c1-4-14-34(15-5-1)36-24-26-39(27-25-36)50-52-49(38-18-8-3-9-19-38)53-51(54-50)56-46-23-13-11-21-42(46)44-33-32-43-41-20-10-12-22-45(41)55(47(43)48(44)56)40-30-28-37(29-31-40)35-16-6-2-7-17-35/h1-33H/i3D,8D,9D,18D,19D
InChIKeyINEMRTAEXXNZCW-IAJSEMNZSA-N
MW720.89 g/mol
LogP12.73
Rot. Bonds6

About 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole

12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole (PubChem CID 162425024) has the molecular formula C51H33N5 and a molecular weight of 720.89 g/mol. Its IUPAC name is 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
PubChem CID162425024
Molecular FormulaC51H33N5
Molecular Weight720.89 g/mol
Exact Mass720.30
IUPAC Name12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c43)n2)c([2H])c1[2H]
InChIInChI=1S/C51H33N5/c1-4-14-34(15-5-1)36-24-26-39(27-25-36)50-52-49(38-18-8-3-9-19-38)53-51(54-50)56-46-23-13-11-21-42(46)44-33-32-43-41-20-10-12-22-45(41)55(47(43)48(44)56)40-30-28-37(29-31-40)35-16-6-2-7-17-35/h1-33H/i3D,8D,9D,18D,19D
InChIKeyINEMRTAEXXNZCW-IAJSEMNZSA-N
XLogP12.73
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169037360
12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 164847563
12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-11-(2,3,5,6-tetradeuteriophenyl)indolo[2,3-a]carbazole
CID 171752168
12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 162424954
12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(2-phenylphenyl)indolo[2,3-a]carbazole
CID 162424962
12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169037027
11-[3-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 169297822
3,8-dideuterio-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 140825312
3-carbazol-9-yl-12-(4-phenylphenyl)-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 168729477
12-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 162424989
12-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 162424757

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
The IUPAC name of 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole (CID 162425024) is 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c43)n2)c([2H])c1[2H].
What is the InChIKey of 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
The InChIKey is INEMRTAEXXNZCW-IAJSEMNZSA-N. The full InChI is InChI=1S/C51H33N5/c1-4-14-34(15-5-1)36-24-26-39(27-25-36)50-52-49(38-18-8-3-9-19-38)53-51(54-50)56-46-23-13-11-21-42(46)44-33-32-43-41-20-10-12-22-45(41)55(47(43)48(44)56)40-30-28-37(29-31-40)35-16-6-2-7-17-35/h1-33H/i3D,8D,9D,18D,19D.
What are the key properties of 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole?
12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole has a molecular weight of 720.89 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 162425024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).