2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine

C125H79N13S2 — CID 163665313

IUPAC2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)c5sc6ccccc6c5n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21.[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc3c2sc2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C64H42N6S.C61H37N7S/c1-64(2)50-27-15-12-25-47(50)55-51(64)36-35-46-45-24-13-16-28-52(45)70(58(46)55)53-37-34-44(38-49(53)63-68-60(42-20-8-4-9-21-42)67-61(69-63)43-22-10-5-11-23-43)62-65-56(59-57(66-62)48-26-14-17-29-54(48)71-59)41-32-30-40(31-33-41)39-18-6-3-7-19-39;1-5-19-38(20-6-1)54-57-55(46-29-15-18-32-52(46)69-57)63-60(62-54)41-33-35-50(47(37-41)61-65-58(39-21-7-2-8-22-39)64-59(66-61)40-23-9-3-10-24-40)68-48-30-16-13-27-43(48)44-34-36-51-53(56(44)68)45-28-14-17-31-49(45)67(51)42-25-11-4-12-26-42/h3-38H,1-2H3;1-37H/i;1D,5D,6D,19D,20D
InChIKeyIXXOGZARMQJHDV-PVFVFUMGSA-N
MW1832.26 g/mol
LogP31.99
Rot. Bonds14

About 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163665313) has the molecular formula C125H79N13S2 and a molecular weight of 1832.26 g/mol. Its IUPAC name is 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163665313
Molecular FormulaC125H79N13S2
Molecular Weight1832.26 g/mol
Exact Mass1830.63
IUPAC Name2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)c5sc6ccccc6c5n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21.[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc3c2sc2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C64H42N6S.C61H37N7S/c1-64(2)50-27-15-12-25-47(50)55-51(64)36-35-46-45-24-13-16-28-52(45)70(58(46)55)53-37-34-44(38-49(53)63-68-60(42-20-8-4-9-21-42)67-61(69-63)43-22-10-5-11-23-43)62-65-56(59-57(66-62)48-26-14-17-29-54(48)71-59)41-32-30-40(31-33-41)39-18-6-3-7-19-39;1-5-19-38(20-6-1)54-57-55(46-29-15-18-32-52(46)69-57)63-60(62-54)41-33-35-50(47(37-41)61-65-58(39-21-7-2-8-22-39)64-59(66-61)40-23-9-3-10-24-40)68-48-30-16-13-27-43(48)44-34-36-51-53(56(44)68)45-28-14-17-31-49(45)67(51)42-25-11-4-12-26-42/h3-38H,1-2H3;1-37H/i;1D,5D,6D,19D,20D
InChIKeyIXXOGZARMQJHDV-PVFVFUMGSA-N
XLogP31.99
TPSA143.69 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.26
LogP ≤ 531.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 163597764
12-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole;12-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole;5-[4-(9,9-dimethylfluoren-3-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-7-phenylindolo[2,3-b]carbazole;12-[4-(9,9-dimethylfluoren-3-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 163918910
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993
5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)indolo[2,3-b]carbazole;12-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazole;12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazole;12-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazole
CID 163518642
2-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333901
12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole
CID 165165943
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162481673
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978643
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475
2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164730465
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-7,7-dimethylindeno[1,2-a]carbazole
CID 130265276
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 163665313) is 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)c5sc6ccccc6c5n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21.[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc3c2sc2ccccc23)c([2H])c1[2H].
What is the InChIKey of 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IXXOGZARMQJHDV-PVFVFUMGSA-N. The full InChI is InChI=1S/C64H42N6S.C61H37N7S/c1-64(2)50-27-15-12-25-47(50)55-51(64)36-35-46-45-24-13-16-28-52(45)70(58(46)55)53-37-34-44(38-49(53)63-68-60(42-20-8-4-9-21-42)67-61(69-63)43-22-10-5-11-23-43)62-65-56(59-57(66-62)48-26-14-17-29-54(48)71-59)41-32-30-40(31-33-41)39-18-6-3-7-19-39;1-5-19-38(20-6-1)54-57-55(46-29-15-18-32-52(46)69-57)63-60(62-54)41-33-35-50(47(37-41)61-65-58(39-21-7-2-8-22-39)64-59(66-61)40-23-9-3-10-24-40)68-48-30-16-13-27-43(48)44-34-36-51-53(56(44)68)45-28-14-17-31-49(45)67(51)42-25-11-4-12-26-42/h3-38H,1-2H3;1-37H/i;1D,5D,6D,19D,20D.
What are the key properties of 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1832.26 g/mol, XLogP of 31.99, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163665313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).