8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole

C52H33N5S — CID 171591535

IUPAC8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c5c([2H])c6c(cc5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)sc3c([2H])c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c(C)c54)c36)n2)c([2H])c1[2H]
InChIInChI=1S/C52H33N5S/c1-32-16-13-24-37-36-23-11-12-27-42(36)57(48(32)37)43-28-15-29-45-47(43)41-30-40-38-25-14-26-39(49(38)56(35-21-9-4-10-22-35)44(40)31-46(41)58-45)52-54-50(33-17-5-2-6-18-33)53-51(55-52)34-19-7-3-8-20-34/h2-31H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
InChIKeyNGANBZJOMJJLEW-MGTNKKRPSA-N
MW789.11 g/mol
LogP13.74
Rot. Bonds5

About 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole

8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole (PubChem CID 171591535) has the molecular formula C52H33N5S and a molecular weight of 789.11 g/mol. Its IUPAC name is 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole
PubChem CID171591535
Molecular FormulaC52H33N5S
Molecular Weight789.11 g/mol
Exact Mass788.43
IUPAC Name8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c5c([2H])c6c(cc5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)sc3c([2H])c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c(C)c54)c36)n2)c([2H])c1[2H]
InChIInChI=1S/C52H33N5S/c1-32-16-13-24-37-36-23-11-12-27-42(36)57(48(32)37)43-28-15-29-45-47(43)41-30-40-38-25-14-26-39(49(38)56(35-21-9-4-10-22-35)44(40)31-46(41)58-45)52-54-50(33-17-5-2-6-18-33)53-51(55-52)34-19-7-3-8-20-34/h2-31H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
InChIKeyNGANBZJOMJJLEW-MGTNKKRPSA-N
XLogP13.74
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.11
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole with MolForge

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Related Compounds

1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole
CID 177129453
1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 176767110
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazole
CID 176637258
1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]carbazole
CID 177129519
1,2,3,4,7,8,9,10-octadeuterio-12-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(2,3,4,5,6-pentadeuteriophenyl)indolo[2,3-a]carbazole
CID 162424890
7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,8,9,10-octadeuterio-1-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-a]carbazole
CID 171591632
3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 164983529
1,2,3,4,5,6,7-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-8-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 172519932
1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole
CID 171591638
1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519828
1,2,3,4,5,6,7,8-octadeuterio-9-[1,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,6,7,9-hexadeuterio-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-2-yl]carbazole
CID 170517880
17-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4,6,7,11,12,16,18,19-octadeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-14-(2,3,4,5,6-pentadeuteriophenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 171591752

Frequently Asked Questions

What is the IUPAC name of 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole (CID 171591535) is 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c5c([2H])c6c(cc5n(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)sc3c([2H])c([2H])c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c(C)c54)c36)n2)c([2H])c1[2H].
What is the InChIKey of 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is NGANBZJOMJJLEW-MGTNKKRPSA-N. The full InChI is InChI=1S/C52H33N5S/c1-32-16-13-24-37-36-23-11-12-27-42(36)57(48(32)37)43-28-15-29-45-47(43)41-30-40-38-25-14-26-39(49(38)56(35-21-9-4-10-22-35)44(40)31-46(41)58-45)52-54-50(33-17-5-2-6-18-33)53-51(55-52)34-19-7-3-8-20-34/h2-31H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D.
What are the key properties of 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole?
8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 789.11 g/mol, XLogP of 13.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,9,10,11,12-heptadeuterio-1-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 171591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).