3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine

C50H41NO2S — CID 118264510

IUPAC3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine
SMILESCCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cnccc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C50H41NO2S/c1-5-6-15-32-26-33(49(3)39-16-7-11-20-43(39)52-44-21-12-8-17-40(44)49)27-35-36-28-34(29-37(48(36)54-47(32)35)38-30-51-25-24-31(38)2)50(4)41-18-9-13-22-45(41)53-46-23-14-10-19-42(46)50/h7-14,16-30H,5-6,15H2,1-4H3
InChIKeyXKZFWGLKTNDEPT-UHFFFAOYSA-N
MW719.95 g/mol
LogP13.69
Rot. Bonds6

About 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine

3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine (PubChem CID 118264510) has the molecular formula C50H41NO2S and a molecular weight of 719.95 g/mol. Its IUPAC name is 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine.

Molecular Properties

Compound Name3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine
PubChem CID118264510
Molecular FormulaC50H41NO2S
Molecular Weight719.95 g/mol
Exact Mass719.29
IUPAC Name3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine
SMILESCCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cnccc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C50H41NO2S/c1-5-6-15-32-26-33(49(3)39-16-7-11-20-43(39)52-44-21-12-8-17-40(44)49)27-35-36-28-34(29-37(48(36)54-47(32)35)38-30-51-25-24-31(38)2)50(4)41-18-9-13-22-45(41)53-46-23-14-10-19-42(46)50/h7-14,16-30H,5-6,15H2,1-4H3
InChIKeyXKZFWGLKTNDEPT-UHFFFAOYSA-N
XLogP13.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.95
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine?
The IUPAC name of 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine (CID 118264510) is 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine.
What is the SMILES notation for 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine?
The canonical SMILES for 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine is CCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cnccc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12.
What is the InChIKey of 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine?
The InChIKey is XKZFWGLKTNDEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41NO2S/c1-5-6-15-32-26-33(49(3)39-16-7-11-20-43(39)52-44-21-12-8-17-40(44)49)27-35-36-28-34(29-37(48(36)54-47(32)35)38-30-51-25-24-31(38)2)50(4)41-18-9-13-22-45(41)53-46-23-14-10-19-42(46)50/h7-14,16-30H,5-6,15H2,1-4H3.
What are the key properties of 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine?
3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine has a molecular weight of 719.95 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine is sourced from PubChem (CID 118264510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).