4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene

C36H36O2S2 — CID 71658319

IUPAC4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene
SMILESCCCCc1sc2c(ccc3ccc4c(-c5ccc(OC)cc5)c(CCCC)sc4c32)c1-c1ccc(OC)cc1
InChIInChI=1S/C36H36O2S2/c1-5-7-9-30-32(23-11-17-26(37-3)18-12-23)28-21-15-25-16-22-29-33(24-13-19-27(38-4)20-14-24)31(10-8-6-2)40-36(29)34(25)35(28)39-30/h11-22H,5-10H2,1-4H3
InChIKeyFOBJIFOMIUMEEC-UHFFFAOYSA-N
MW564.82 g/mol
LogP11.31
Rot. Bonds10

About 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene

4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene (PubChem CID 71658319) has the molecular formula C36H36O2S2 and a molecular weight of 564.82 g/mol. Its IUPAC name is 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene.

Molecular Properties

Compound Name4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene
PubChem CID71658319
Molecular FormulaC36H36O2S2
Molecular Weight564.82 g/mol
Exact Mass564.22
IUPAC Name4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene
SMILESCCCCc1sc2c(ccc3ccc4c(-c5ccc(OC)cc5)c(CCCC)sc4c32)c1-c1ccc(OC)cc1
InChIInChI=1S/C36H36O2S2/c1-5-7-9-30-32(23-11-17-26(37-3)18-12-23)28-21-15-25-16-22-29-33(24-13-19-27(38-4)20-14-24)31(10-8-6-2)40-36(29)34(25)35(28)39-30/h11-22H,5-10H2,1-4H3
InChIKeyFOBJIFOMIUMEEC-UHFFFAOYSA-N
XLogP11.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene?
The IUPAC name of 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene (CID 71658319) is 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene.
What is the SMILES notation for 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene?
The canonical SMILES for 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene is CCCCc1sc2c(ccc3ccc4c(-c5ccc(OC)cc5)c(CCCC)sc4c32)c1-c1ccc(OC)cc1.
What is the InChIKey of 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene?
The InChIKey is FOBJIFOMIUMEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O2S2/c1-5-7-9-30-32(23-11-17-26(37-3)18-12-23)28-21-15-25-16-22-29-33(24-13-19-27(38-4)20-14-24)31(10-8-6-2)40-36(29)34(25)35(28)39-30/h11-22H,5-10H2,1-4H3.
What are the key properties of 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene?
4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene has a molecular weight of 564.82 g/mol, XLogP of 11.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dibutyl-5,13-bis(4-methoxyphenyl)-3,15-dithiatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),4,7,10,12(16),13-heptaene is sourced from PubChem (CID 71658319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).