8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C106H67N13OS2 — CID 90305841

IUPAC8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCc1c(-c2cnccn2)cccc1-c1cccc(-n2c3cnc(-c4cccc(-c5ccc6c(c5)C5Sc7ccc(-c8cccc(-c9cc(-c%10nccc(-c%11ccccc%11)n%10)c%10oc%11c(-c%12nccc(-c%13ccccc%13)n%12)cc(-c%12cccnc%12-c%12ccccc%12)cc%11c%10c9)c8)cc7C5S6)c4)cc3c3cc(-c4cccnc4-c4cnccn4)ncc32)c1C
InChIInChI=1S/C106H67N13OS2/c1-62-75(28-14-30-77(62)92-58-107-44-46-109-92)76-29-15-33-94(63(76)2)119-95-60-115-90(56-80(95)81-57-91(116-61-96(81)119)79-32-17-41-112-100(79)93-59-108-45-47-110-93)72-27-13-25-68(49-72)71-35-37-98-85(51-71)104-103(122-98)84-50-70(34-36-97(84)121-104)67-24-12-26-69(48-67)73-52-82-83-54-74(78-31-16-40-111-99(78)66-22-10-5-11-23-66)55-87(106-114-43-39-89(118-106)65-20-8-4-9-21-65)102(83)120-101(82)86(53-73)105-113-42-38-88(117-105)64-18-6-3-7-19-64/h3-61,103-104H,1-2H3
InChIKeyAFYREJITCNWARI-UHFFFAOYSA-N
MW1602.93 g/mol
LogP26.37
Rot. Bonds15

About 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 90305841) has the molecular formula C106H67N13OS2 and a molecular weight of 1602.93 g/mol. Its IUPAC name is 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID90305841
Molecular FormulaC106H67N13OS2
Molecular Weight1602.93 g/mol
Exact Mass1601.50
IUPAC Name8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCc1c(-c2cnccn2)cccc1-c1cccc(-n2c3cnc(-c4cccc(-c5ccc6c(c5)C5Sc7ccc(-c8cccc(-c9cc(-c%10nccc(-c%11ccccc%11)n%10)c%10oc%11c(-c%12nccc(-c%13ccccc%13)n%12)cc(-c%12cccnc%12-c%12ccccc%12)cc%11c%10c9)c8)cc7C5S6)c4)cc3c3cc(-c4cccnc4-c4cnccn4)ncc32)c1C
InChIInChI=1S/C106H67N13OS2/c1-62-75(28-14-30-77(62)92-58-107-44-46-109-92)76-29-15-33-94(63(76)2)119-95-60-115-90(56-80(95)81-57-91(116-61-96(81)119)79-32-17-41-112-100(79)93-59-108-45-47-110-93)72-27-13-25-68(49-72)71-35-37-98-85(51-71)104-103(122-98)84-50-70(34-36-97(84)121-104)67-24-12-26-69(48-67)73-52-82-83-54-74(78-31-16-40-111-99(78)66-22-10-5-11-23-66)55-87(106-114-43-39-89(118-106)65-20-8-4-9-21-65)102(83)120-101(82)86(53-73)105-113-42-38-88(117-105)64-18-6-3-7-19-64/h3-61,103-104H,1-2H3
InChIKeyAFYREJITCNWARI-UHFFFAOYSA-N
XLogP26.37
TPSA172.75 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.93
LogP ≤ 526.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Related Compounds

5-[3,5-bis[8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl]phenyl]-8,8-dimethyl-11-[1-(2,4,6-triphenylpyrimidin-5-yl)propan-2-yl]-4,12-diaza-8-silatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 159044180
2-dibenzofuran-4-yl-4-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079086
9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3,6-triphenylcarbazole
CID 134236150
2-phenyl-5-[3-(6-phenyldibenzofuran-4-yl)-5-pyridin-3-ylphenyl]pyridine
CID 171760904
9-[2-[6-[2-[2,7-bis(2-phenyl-3-pyridinyl)carbazol-9-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,7-bis(2-phenyl-3-pyridinyl)carbazole
CID 142555778
2-[3-(2,8-diphenyldibenzofuran-4-yl)phenyl]pyridine
CID 153423338
2-[3-(5-chlorothiophen-3-yl)-2-methylphenyl]pyrazine
CID 174416578
9-[8-[4,6-di(propan-2-yl)-8-[3-(3-pyrazin-2-ylphenyl)-6-pyridin-2-ylcarbazol-9-yl]dibenzothiophen-2-yl]-4,6-di(propan-2-yl)dibenzofuran-2-yl]-3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazole
CID 118055425
4-[3-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]phenyl]-2-methyl-6-phenylpyrimidine
CID 123394368
2-(6-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[3-(2,8-diphenyldibenzofuran-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(6,8-diphenyldibenzofuran-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine;9-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
CID 163425573
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-4-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-4-ylphenyl)-6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 158944867
9-(2-dibenzofuran-4-ylphenyl)-3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole;9-(2-dibenzofuran-4-ylphenyl)-3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole;9-(2-dibenzofuran-4-ylphenyl)-3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(2-dibenzofuran-4-ylphenyl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158166248

Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 90305841) is 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Cc1c(-c2cnccn2)cccc1-c1cccc(-n2c3cnc(-c4cccc(-c5ccc6c(c5)C5Sc7ccc(-c8cccc(-c9cc(-c%10nccc(-c%11ccccc%11)n%10)c%10oc%11c(-c%12nccc(-c%13ccccc%13)n%12)cc(-c%12cccnc%12-c%12ccccc%12)cc%11c%10c9)c8)cc7C5S6)c4)cc3c3cc(-c4cccnc4-c4cnccn4)ncc32)c1C.
What is the InChIKey of 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is AFYREJITCNWARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H67N13OS2/c1-62-75(28-14-30-77(62)92-58-107-44-46-109-92)76-29-15-33-94(63(76)2)119-95-60-115-90(56-80(95)81-57-91(116-61-96(81)119)79-32-17-41-112-100(79)93-59-108-45-47-110-93)72-27-13-25-68(49-72)71-35-37-98-85(51-71)104-103(122-98)84-50-70(34-36-97(84)121-104)67-24-12-26-69(48-67)73-52-82-83-54-74(78-31-16-40-111-99(78)66-22-10-5-11-23-66)55-87(106-114-43-39-89(118-106)65-20-8-4-9-21-65)102(83)120-101(82)86(53-73)105-113-42-38-88(117-105)64-18-6-3-7-19-64/h3-61,103-104H,1-2H3.
What are the key properties of 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1602.93 g/mol, XLogP of 26.37, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 90305841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).