3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C168H113N15S5 — CID 160571869

IUPAC3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(C)c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)cc1.CC(C)(C)c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)cc1.c1ccc(-c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2nccc(-c3cccc4c3sc3ccccc34)n2)cc1.c1ccc(-n2c(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)nc3ccccc32)cc1
InChIInChI=1S/C44H33N3S.C43H32N4S.C41H25N5S.C40H23N3S2/c1-44(2,3)32-21-18-28(19-22-32)31-20-23-35-39(26-31)47(38-25-24-34-33-16-10-11-17-40(33)48-42(34)41(35)38)43-45-36(29-12-6-4-7-13-29)27-37(46-43)30-14-8-5-9-15-30;1-43(2,3)31-21-18-27(19-22-31)30-20-23-34-36(26-30)47(35-25-24-33-32-16-10-11-17-37(32)48-39(33)38(34)35)42-45-40(28-12-6-4-7-13-28)44-41(46-42)29-14-8-5-9-15-29;1-2-13-28(14-3-1)45-35-19-8-6-17-33(35)43-40(45)27-12-10-11-26(25-27)32-23-24-42-41(44-32)46-34-18-7-4-16-31(34)38-36(46)22-21-30-29-15-5-9-20-37(29)47-39(30)38;1-2-10-24(11-3-1)25-14-8-16-28-29-20-21-34-36(39(29)45-37(25)28)31-13-4-6-18-33(31)43(34)40-41-23-22-32(42-40)30-17-9-15-27-26-12-5-7-19-35(26)44-38(27)30/h4-27H,1-3H3;4-26H,1-3H3;1-25H;1-23H
InChIKeyRAQPNRYYUQKISJ-UHFFFAOYSA-N
MW2502.19 g/mol
LogP46.13
Rot. Bonds15

About 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole

3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 160571869) has the molecular formula C168H113N15S5 and a molecular weight of 2502.19 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID160571869
Molecular FormulaC168H113N15S5
Molecular Weight2502.19 g/mol
Exact Mass2499.79
IUPAC Name3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESCC(C)(C)c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)cc1.CC(C)(C)c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)cc1.c1ccc(-c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2nccc(-c3cccc4c3sc3ccccc34)n2)cc1.c1ccc(-n2c(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)nc3ccccc32)cc1
InChIInChI=1S/C44H33N3S.C43H32N4S.C41H25N5S.C40H23N3S2/c1-44(2,3)32-21-18-28(19-22-32)31-20-23-35-39(26-31)47(38-25-24-34-33-16-10-11-17-40(33)48-42(34)41(35)38)43-45-36(29-12-6-4-7-13-29)27-37(46-43)30-14-8-5-9-15-30;1-43(2,3)31-21-18-27(19-22-31)30-20-23-34-36(26-30)47(35-25-24-33-32-16-10-11-17-37(32)48-39(33)38(34)35)42-45-40(28-12-6-4-7-13-28)44-41(46-42)29-14-8-5-9-15-29;1-2-13-28(14-3-1)45-35-19-8-6-17-33(35)43-40(45)27-12-10-11-26(25-27)32-23-24-42-41(44-32)46-34-18-7-4-16-31(34)38-36(46)22-21-30-29-15-5-9-20-37(29)47-39(30)38;1-2-10-24(11-3-1)25-14-8-16-28-29-20-21-34-36(39(29)45-37(25)28)31-13-4-6-18-33(31)43(34)40-41-23-22-32(42-40)30-17-9-15-27-26-12-5-7-19-35(26)44-38(27)30/h4-27H,1-3H3;4-26H,1-3H3;1-25H;1-23H
InChIKeyRAQPNRYYUQKISJ-UHFFFAOYSA-N
XLogP46.13
TPSA153.55 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002502.19
LogP ≤ 546.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-[4-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 160697794
2-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 162006588
3-dibenzothiophen-4-yl-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;2-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 158689854
11-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 71235139
3-dibenzothiophen-4-yl-9-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-2-yl]carbazole;3-dibenzothiophen-4-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;2-dibenzothiophen-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[4-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole;3-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 157441930
9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)quinolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinolin-2-yl]carbazole
CID 159055831
5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 163545028
3-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)carbazole;2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)quinolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinolin-2-yl)carbazole;triphenyl-[3-[2-(2-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]silane
CID 159981859
9-[4-(3-carbazol-9-ylphenyl)-6-[3-[3-[4-[2-(3-dibenzothiophen-4-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]phenyl]phenyl]pyrimidin-2-yl]-3-dibenzothiophen-4-ylcarbazole
CID 163835526
3-carbazol-9-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)-9H-fluoren-2-yl]-9-phenylcarbazole;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 164954919
9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-2-phenylcarbazole
CID 118133174
2-[4-[6-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356641

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 160571869) is 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is CC(C)(C)c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)cc1.CC(C)(C)c1ccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)cc1.c1ccc(-c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2nccc(-c3cccc4c3sc3ccccc34)n2)cc1.c1ccc(-n2c(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)nc3ccccc32)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is RAQPNRYYUQKISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3S.C43H32N4S.C41H25N5S.C40H23N3S2/c1-44(2,3)32-21-18-28(19-22-32)31-20-23-35-39(26-31)47(38-25-24-34-33-16-10-11-17-40(33)48-42(34)41(35)38)43-45-36(29-12-6-4-7-13-29)27-37(46-43)30-14-8-5-9-15-30;1-43(2,3)31-21-18-27(19-22-31)30-20-23-34-36(26-30)47(35-25-24-33-32-16-10-11-17-37(32)48-39(33)38(34)35)42-45-40(28-12-6-4-7-13-28)44-41(46-42)29-14-8-5-9-15-29;1-2-13-28(14-3-1)45-35-19-8-6-17-33(35)43-40(45)27-12-10-11-26(25-27)32-23-24-42-41(44-32)46-34-18-7-4-16-31(34)38-36(46)22-21-30-29-15-5-9-20-37(29)47-39(30)38;1-2-10-24(11-3-1)25-14-8-16-28-29-20-21-34-36(39(29)45-37(25)28)31-13-4-6-18-33(31)43(34)40-41-23-22-32(42-40)30-17-9-15-27-26-12-5-7-19-35(26)44-38(27)30/h4-27H,1-3H3;4-26H,1-3H3;1-25H;1-23H.
What are the key properties of 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 2502.19 g/mol, XLogP of 46.13, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 160571869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).