2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole

C66H35N9S3 — CID 130369694

IUPAC2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13ncncn%13)c%12c%11)ccc%10sc9c8n(-c8ncccn8)c7c6)ccc5sc4c32)nc1
InChIInChI=1S/C66H35N9S3/c1-3-10-52-40(8-1)44-20-23-48-50-30-36(15-25-56(50)77-63(48)59(44)73(52)58-12-5-6-27-68-58)38-13-17-41-46-21-24-49-51-31-37(16-26-57(51)78-64(49)61(46)74(53(41)32-38)65-69-28-7-29-70-65)39-14-18-42-45-19-22-47-43-9-2-4-11-55(43)76-62(47)60(45)75(54(42)33-39)66-71-34-67-35-72-66/h1-35H
InChIKeyUSUUYLIQRDYPPO-UHFFFAOYSA-N
MW1050.27 g/mol
LogP17.79
Rot. Bonds5

About 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole

2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 130369694) has the molecular formula C66H35N9S3 and a molecular weight of 1050.27 g/mol. Its IUPAC name is 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID130369694
Molecular FormulaC66H35N9S3
Molecular Weight1050.27 g/mol
Exact Mass1049.22
IUPAC Name2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13ncncn%13)c%12c%11)ccc%10sc9c8n(-c8ncccn8)c7c6)ccc5sc4c32)nc1
InChIInChI=1S/C66H35N9S3/c1-3-10-52-40(8-1)44-20-23-48-50-30-36(15-25-56(50)77-63(48)59(44)73(52)58-12-5-6-27-68-58)38-13-17-41-46-21-24-49-51-31-37(16-26-57(51)78-64(49)61(46)74(53(41)32-38)65-69-28-7-29-70-65)39-14-18-42-45-19-22-47-43-9-2-4-11-55(43)76-62(47)60(45)75(54(42)33-39)66-71-34-67-35-72-66/h1-35H
InChIKeyUSUUYLIQRDYPPO-UHFFFAOYSA-N
XLogP17.79
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.27
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

N-[8-(9-phenanthren-3-ylcarbazol-2-yl)dibenzothiophen-1-yl]-N-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-amine
CID 129179036
(1E)-2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]-N-methyl-N-[1-[[2-[(E)-prop-1-enyl]-3-pyridinyl]sulfanyl]ethyl]buta-1,3-dien-1-amine
CID 129253540
9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole
CID 134223181
3-(4-Phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361451
CID 160780415
CID 160780415
2-[3,5-Di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-4-ylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-pyrimidin-5-ylphenyl)-1,3,5-triazine
CID 160780549
9-[4-[4-(2,3,4,5,6-Pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-2-pyridin-2-ylcarbazole;9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-2-pyridin-3-ylcarbazole;9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-2-pyridin-4-ylcarbazole
CID 163644947
2-([1]Benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163650603
1-[3-[9-[4-benzyl-3-[4-[9-(4,6-diphenylpyrimidin-2-yl)-6-[4-methyl-3-[2-methyl-6-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazol-3-yl]-2-methylphenyl]phenyl]dibenzothiophen-2-yl]carbazol-9-yl]-N-[(1Z,3Z)-1,3-bis(3-phenylphenyl)penta-1,3-dienyl]methanimine
CID 163650671
8-[4-[6-[3-(5a,9a-Dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 163651959
18-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,24-diphenyl-9,18,24-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-9-thia-18,24-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene;9-phenyl-18-(4-phenylquinazolin-2-yl)-24-thia-9,18-diazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 163654742
21,31-Dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;27,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dithia-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene
CID 163657921

Frequently Asked Questions

What is the IUPAC name of 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 130369694) is 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13ncncn%13)c%12c%11)ccc%10sc9c8n(-c8ncccn8)c7c6)ccc5sc4c32)nc1.
What is the InChIKey of 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is USUUYLIQRDYPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H35N9S3/c1-3-10-52-40(8-1)44-20-23-48-50-30-36(15-25-56(50)77-63(48)59(44)73(52)58-12-5-6-27-68-58)38-13-17-41-46-21-24-49-51-31-37(16-26-57(51)78-64(49)61(46)74(53(41)32-38)65-69-28-7-29-70-65)39-14-18-42-45-19-22-47-43-9-2-4-11-55(43)76-62(47)60(45)75(54(42)33-39)66-71-34-67-35-72-66/h1-35H.
What are the key properties of 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1050.27 g/mol, XLogP of 17.79, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 130369694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).