22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

C64H38N4OS — CID 169058418

IUPAC22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3nc(-c4cccc5c(-c6cc7oc8cccc9c%10ccccc%10n%10c%11ccccc%11c6c%10c7c89)cccc45)nc(-c4cccc5c4sc4ccccc45)n3)c21
InChIInChI=1S/C64H38N4OS/c1-64(2)49-29-7-3-16-38(49)42-24-13-27-46(58(42)64)62-65-61(66-63(67-62)47-28-14-25-43-40-18-6-10-33-54(40)70-60(43)47)44-26-12-20-35-36(44)21-11-22-37(35)48-34-53-57-56-41(23-15-32-52(56)69-53)39-17-4-8-30-50(39)68-51-31-9-5-19-45(51)55(48)59(57)68/h3-34H,1-2H3
InChIKeyGUFPPYYOYVKOJU-UHFFFAOYSA-N
MW911.10 g/mol
LogP17.42
Rot. Bonds4

About 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (PubChem CID 169058418) has the molecular formula C64H38N4OS and a molecular weight of 911.10 g/mol. Its IUPAC name is 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
PubChem CID169058418
Molecular FormulaC64H38N4OS
Molecular Weight911.10 g/mol
Exact Mass910.28
IUPAC Name22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3nc(-c4cccc5c(-c6cc7oc8cccc9c%10ccccc%10n%10c%11ccccc%11c6c%10c7c89)cccc45)nc(-c4cccc5c4sc4ccccc45)n3)c21
InChIInChI=1S/C64H38N4OS/c1-64(2)49-29-7-3-16-38(49)42-24-13-27-46(58(42)64)62-65-61(66-63(67-62)47-28-14-25-43-40-18-6-10-33-54(40)70-60(43)47)44-26-12-20-35-36(44)21-11-22-37(35)48-34-53-57-56-41(23-15-32-52(56)69-53)39-17-4-8-30-50(39)68-51-31-9-5-19-45(51)55(48)59(57)68/h3-34H,1-2H3
InChIKeyGUFPPYYOYVKOJU-UHFFFAOYSA-N
XLogP17.42
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.10
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

17-[4-(9,9-dimethylfluoren-1-yl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene
CID 169058264
2-dibenzothiophen-4-yl-4-(9,9-dimethylfluoren-1-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 167349694
11-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole;5-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12,12-dimethylindeno[1,2-c]carbazole;11-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-b]carbazole;5-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 157244793
30,30-dimethyl-9-oxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.023,31.024,29]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23(31),24,26,28-pentadecaene
CID 146376197
11-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 126580395
4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 149315249
2-dibenzothiophen-4-yl-4-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 165160151
5-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 166952811
9-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenylcarbazole;9-[9-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-2-phenylcarbazole
CID 160969418
11-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-phenylindeno[2,1-a]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-9-phenylindeno[2,1-a]carbazole
CID 165067702
5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole;5-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12-dimethylindeno[1,2-c]carbazole;2-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole;3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 158869733
9-(1-dibenzothiophen-4-yldibenzofuran-3-yl)-3-(9,9-dimethylfluoren-3-yl)carbazole
CID 163914727

Frequently Asked Questions

What is the IUPAC name of 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?
The IUPAC name of 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (CID 169058418) is 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is CC1(C)c2ccccc2-c2cccc(-c3nc(-c4cccc5c(-c6cc7oc8cccc9c%10ccccc%10n%10c%11ccccc%11c6c%10c7c89)cccc45)nc(-c4cccc5c4sc4ccccc45)n3)c21.
What is the InChIKey of 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?
The InChIKey is GUFPPYYOYVKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4OS/c1-64(2)49-29-7-3-16-38(49)42-24-13-27-46(58(42)64)62-65-61(66-63(67-62)47-28-14-25-43-40-18-6-10-33-54(40)70-60(43)47)44-26-12-20-35-36(44)21-11-22-37(35)48-34-53-57-56-41(23-15-32-52(56)69-53)39-17-4-8-30-50(39)68-51-31-9-5-19-45(51)55(48)59(57)68/h3-34H,1-2H3.
What are the key properties of 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?
22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 911.10 g/mol, XLogP of 17.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[5-[4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 169058418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).