1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol

C50H44N4O4S2 — CID 140963999

IUPAC1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol
SMILESCCC(O)COc1ccc2cc(C3(c4ccc5cc(OCC(O)CSc6nc(Nc7ccccc7)nc(SC)n6)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1
InChIInChI=1S/C50H44N4O4S2/c1-3-39(55)29-57-41-23-19-32-25-36(21-17-34(32)27-41)50(45-15-9-7-13-43(45)44-14-8-10-16-46(44)50)37-22-18-35-28-42(24-20-33(35)26-37)58-30-40(56)31-60-49-53-47(52-48(54-49)59-2)51-38-11-5-4-6-12-38/h4-28,39-40,55-56H,3,29-31H2,1-2H3,(H,51,52,53,54)
InChIKeyUGPMGCBDUOHYMO-UHFFFAOYSA-N
MW829.06 g/mol
LogP10.69
Rot. Bonds15

About 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol

1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol (PubChem CID 140963999) has the molecular formula C50H44N4O4S2 and a molecular weight of 829.06 g/mol. Its IUPAC name is 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol.

Molecular Properties

Compound Name1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol
PubChem CID140963999
Molecular FormulaC50H44N4O4S2
Molecular Weight829.06 g/mol
Exact Mass828.28
IUPAC Name1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol
SMILESCCC(O)COc1ccc2cc(C3(c4ccc5cc(OCC(O)CSc6nc(Nc7ccccc7)nc(SC)n6)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1
InChIInChI=1S/C50H44N4O4S2/c1-3-39(55)29-57-41-23-19-32-25-36(21-17-34(32)27-41)50(45-15-9-7-13-43(45)44-14-8-10-16-46(44)50)37-22-18-35-28-42(24-20-33(35)26-37)58-30-40(56)31-60-49-53-47(52-48(54-49)59-2)51-38-11-5-4-6-12-38/h4-28,39-40,55-56H,3,29-31H2,1-2H3,(H,51,52,53,54)
InChIKeyUGPMGCBDUOHYMO-UHFFFAOYSA-N
XLogP10.69
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol with MolForge

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Related Compounds

1-[6-[9-[6-(2-hydroxybutoxy)naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol
CID 146486948
1-[4-[9-[4-(2-hydroxybutoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
CID 139725546
9,9-bis(6-ethoxynaphthalen-2-yl)fluorene
CID 166857178
[6-[9-(6-ethoxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxymethanol
CID 160805609
1-[4-[9-[4-(2-sulfanylbutoxy)phenyl]fluoren-9-yl]phenoxy]butane-2-thiol
CID 161470693
ethenol;1-phenoxy-3-[4-[9-[4-(phenoxymethoxy)phenyl]fluoren-9-yl]phenoxy]propan-2-ol
CID 157218436
2-[[4-[9-[4-(2,3-dihydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]methyl]propane-1,3-diol
CID 71003793
9-(4-ethoxyphenyl)-9-phenylfluorene
CID 135250989
3-[4-[9-[4-(2-hydroxy-3-methoxypropoxy)phenyl]fluoren-9-yl]phenoxy]propane-1,2-diol
CID 71003810
(2S)-1-[4-[9-[4-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]fluoren-9-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 98308819
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
9-(4-ethoxyphenyl)-9-(4-methoxyphenyl)fluorene
CID 21037516

Frequently Asked Questions

What is the IUPAC name of 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol?
The IUPAC name of 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol (CID 140963999) is 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol.
What is the SMILES notation for 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol?
The canonical SMILES for 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol is CCC(O)COc1ccc2cc(C3(c4ccc5cc(OCC(O)CSc6nc(Nc7ccccc7)nc(SC)n6)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1.
What is the InChIKey of 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol?
The InChIKey is UGPMGCBDUOHYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N4O4S2/c1-3-39(55)29-57-41-23-19-32-25-36(21-17-34(32)27-41)50(45-15-9-7-13-43(45)44-14-8-10-16-46(44)50)37-22-18-35-28-42(24-20-33(35)26-37)58-30-40(56)31-60-49-53-47(52-48(54-49)59-2)51-38-11-5-4-6-12-38/h4-28,39-40,55-56H,3,29-31H2,1-2H3,(H,51,52,53,54).
What are the key properties of 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol?
1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol has a molecular weight of 829.06 g/mol, XLogP of 10.69, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[9-[6-[3-[(4-anilino-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]-2-hydroxypropoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxybutan-2-ol is sourced from PubChem (CID 140963999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).