5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine

C50H42N2O2S — CID 118264512

IUPAC5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine
SMILESCCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cnc(C)nc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C50H42N2O2S/c1-6-7-16-32-25-33(49(4)39-17-8-12-21-43(39)53-44-22-13-9-18-40(44)49)26-35-36-27-34(28-37(48(36)55-47(32)35)38-29-51-31(3)52-30(38)2)50(5)41-19-10-14-23-45(41)54-46-24-15-11-20-42(46)50/h8-15,17-29H,6-7,16H2,1-5H3
InChIKeyQHZGUJXGQNAMRJ-UHFFFAOYSA-N
MW734.97 g/mol
LogP13.39
Rot. Bonds6

About 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine

5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine (PubChem CID 118264512) has the molecular formula C50H42N2O2S and a molecular weight of 734.97 g/mol. Its IUPAC name is 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine.

Molecular Properties

Compound Name5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine
PubChem CID118264512
Molecular FormulaC50H42N2O2S
Molecular Weight734.97 g/mol
Exact Mass734.30
IUPAC Name5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine
SMILESCCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cnc(C)nc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C50H42N2O2S/c1-6-7-16-32-25-33(49(4)39-17-8-12-21-43(39)53-44-22-13-9-18-40(44)49)26-35-36-27-34(28-37(48(36)55-47(32)35)38-29-51-31(3)52-30(38)2)50(5)41-19-10-14-23-45(41)54-46-24-15-11-20-42(46)50/h8-15,17-29H,6-7,16H2,1-5H3
InChIKeyQHZGUJXGQNAMRJ-UHFFFAOYSA-N
XLogP13.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine?
The IUPAC name of 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine (CID 118264512) is 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine.
What is the SMILES notation for 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine?
The canonical SMILES for 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine is CCCCc1cc(C2(C)c3ccccc3Oc3ccccc32)cc2c1sc1c(-c3cnc(C)nc3C)cc(C3(C)c4ccccc4Oc4ccccc43)cc12.
What is the InChIKey of 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine?
The InChIKey is QHZGUJXGQNAMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N2O2S/c1-6-7-16-32-25-33(49(4)39-17-8-12-21-43(39)53-44-22-13-9-18-40(44)49)26-35-36-27-34(28-37(48(36)55-47(32)35)38-29-51-31(3)52-30(38)2)50(5)41-19-10-14-23-45(41)54-46-24-15-11-20-42(46)50/h8-15,17-29H,6-7,16H2,1-5H3.
What are the key properties of 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine?
5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine has a molecular weight of 734.97 g/mol, XLogP of 13.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine is sourced from PubChem (CID 118264512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).