22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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

C42H25ClN4S — CID 169058353

IUPAC22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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)c2cccc3c2-c2c1cc(-c1nc(Cl)nc(-c4ccc5c(c4)sc4ccccc45)n1)c1c4ccccc4n(c21)-c1ccccc1-3
InChIInChI=1S/C42H25ClN4S/c1-42(2)29-14-9-13-26-23-10-3-6-15-31(23)47-32-16-7-4-12-27(32)35-28(21-30(42)37(36(26)29)38(35)47)40-44-39(45-41(43)46-40)22-18-19-25-24-11-5-8-17-33(24)48-34(25)20-22/h3-21H,1-2H3
InChIKeyIHZWPHBZLIQAIT-UHFFFAOYSA-N
MW653.21 g/mol
LogP11.61
Rot. Bonds2

About 22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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 169058353) has the molecular formula C42H25ClN4S and a molecular weight of 653.21 g/mol. Its IUPAC name is 22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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 CID169058353
Molecular FormulaC42H25ClN4S
Molecular Weight653.21 g/mol
Exact Mass652.15
IUPAC Name22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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)c2cccc3c2-c2c1cc(-c1nc(Cl)nc(-c4ccc5c(c4)sc4ccccc45)n1)c1c4ccccc4n(c21)-c1ccccc1-3
InChIInChI=1S/C42H25ClN4S/c1-42(2)29-14-9-13-26-23-10-3-6-15-31(23)47-32-16-7-4-12-27(32)35-28(21-30(42)37(36(26)29)38(35)47)40-44-39(45-41(43)46-40)22-18-19-25-24-11-5-8-17-33(24)48-34(25)20-22/h3-21H,1-2H3
InChIKeyIHZWPHBZLIQAIT-UHFFFAOYSA-N
XLogP11.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.21
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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

22-[4-dibenzothiophen-3-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-26,26-dimethyl-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 169058220
22-[4-(2,4-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-26,26-dimethyl-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 169058284
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
23-[3-[4-chloro-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-26,26-dimethyl-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 169058375
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 169014751
3'-dibenzothiophen-3-yl-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481686
9-[2-(4-dibenzofuran-1-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170534463
12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 164953755
N-dibenzothiophen-4-yl-26,26-dimethyl-N-(3-phenylphenyl)-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15,17,19,21,23-dodecaen-22-amine
CID 167224962
2-chloro-4,6-di(dibenzothiophen-1-yl)-1,3,5-triazine;2-chloro-4,6-di(dibenzothiophen-2-yl)-1,3,5-triazine;2-chloro-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 163650468
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
9-[2-(4-dibenzothiophen-2-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 170534418

Frequently Asked Questions

What is the IUPAC name of 22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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 169058353) is 22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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)c2cccc3c2-c2c1cc(-c1nc(Cl)nc(-c4ccc5c(c4)sc4ccccc45)n1)c1c4ccccc4n(c21)-c1ccccc1-3.
What is the InChIKey of 22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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 IHZWPHBZLIQAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25ClN4S/c1-42(2)29-14-9-13-26-23-10-3-6-15-31(23)47-32-16-7-4-12-27(32)35-28(21-30(42)37(36(26)29)38(35)47)40-44-39(45-41(43)46-40)22-18-19-25-24-11-5-8-17-33(24)48-34(25)20-22/h3-21H,1-2H3.
What are the key properties of 22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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 653.21 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-chloro-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-26,26-dimethyl-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 169058353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).