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

C50H41NO2S — CID 118264511

IUPAC3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine
SMILESCCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cccnc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C50H41NO2S/c1-5-6-16-32-27-33(49(3)39-18-7-11-22-43(39)52-44-23-12-8-19-40(44)49)28-37-38-30-34(29-36(48(38)54-47(32)37)35-17-15-26-51-31(35)2)50(4)41-20-9-13-24-45(41)53-46-25-14-10-21-42(46)50/h7-15,17-30H,5-6,16H2,1-4H3
InChIKeyBUOUTUWKEWNDOL-UHFFFAOYSA-N
MW719.95 g/mol
LogP13.69
Rot. Bonds6

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

3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine (PubChem CID 118264511) 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]-2-methylpyridine.

Molecular Properties

Compound Name3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine
PubChem CID118264511
Molecular FormulaC50H41NO2S
Molecular Weight719.95 g/mol
Exact Mass719.29
IUPAC Name3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine
SMILESCCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cccnc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C50H41NO2S/c1-5-6-16-32-27-33(49(3)39-18-7-11-22-43(39)52-44-23-12-8-19-40(44)49)28-37-38-30-34(29-36(48(38)54-47(32)37)35-17-15-26-51-31(35)2)50(4)41-20-9-13-24-45(41)53-46-25-14-10-21-42(46)50/h7-15,17-30H,5-6,16H2,1-4H3
InChIKeyBUOUTUWKEWNDOL-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]-2-methylpyridine?
The IUPAC name of 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine (CID 118264511) is 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine.
What is the SMILES notation for 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine?
The canonical SMILES for 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine is CCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cccnc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12.
What is the InChIKey of 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine?
The InChIKey is BUOUTUWKEWNDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41NO2S/c1-5-6-16-32-27-33(49(3)39-18-7-11-22-43(39)52-44-23-12-8-19-40(44)49)28-37-38-30-34(29-36(48(38)54-47(32)37)35-17-15-26-51-31(35)2)50(4)41-20-9-13-24-45(41)53-46-25-14-10-21-42(46)50/h7-15,17-30H,5-6,16H2,1-4H3.
What are the key properties of 3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-methylpyridine?
3-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2-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]-2-methylpyridine is sourced from PubChem (CID 118264511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).