3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione

C49H64F2O3S3 — CID 144549396

IUPAC3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2cc(C(C)(C)C)sc2-c2sc(-c3sc(C(C)(C)C)c4c3C(=O)c3cc(F)c(F)cc3C4=O)cc21
InChIInChI=1S/C49H64F2O3S3/c1-27(2)15-13-17-29(5)19-21-49(22-20-30(6)18-14-16-28(3)4)33-25-37(55-43(33)44-36(54-49)26-38(56-44)47(7,8)9)45-39-40(46(57-45)48(10,11)12)42(53)32-24-35(51)34(50)23-31(32)41(39)52/h23-30H,13-22H2,1-12H3
InChIKeyMMPPMUHRVNPMFA-UHFFFAOYSA-N
MW835.24 g/mol
LogP15.93
Rot. Bonds15

About 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione

3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione (PubChem CID 144549396) has the molecular formula C49H64F2O3S3 and a molecular weight of 835.24 g/mol. Its IUPAC name is 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione
PubChem CID144549396
Molecular FormulaC49H64F2O3S3
Molecular Weight835.24 g/mol
Exact Mass834.40
IUPAC Name3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2cc(C(C)(C)C)sc2-c2sc(-c3sc(C(C)(C)C)c4c3C(=O)c3cc(F)c(F)cc3C4=O)cc21
InChIInChI=1S/C49H64F2O3S3/c1-27(2)15-13-17-29(5)19-21-49(22-20-30(6)18-14-16-28(3)4)33-25-37(55-43(33)44-36(54-49)26-38(56-44)47(7,8)9)45-39-40(46(57-45)48(10,11)12)42(53)32-24-35(51)34(50)23-31(32)41(39)52/h23-30H,13-22H2,1-12H3
InChIKeyMMPPMUHRVNPMFA-UHFFFAOYSA-N
XLogP15.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.24
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione (CID 144549396) is 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione is CC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2cc(C(C)(C)C)sc2-c2sc(-c3sc(C(C)(C)C)c4c3C(=O)c3cc(F)c(F)cc3C4=O)cc21.
What is the InChIKey of 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione?
The InChIKey is MMPPMUHRVNPMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64F2O3S3/c1-27(2)15-13-17-29(5)19-21-49(22-20-30(6)18-14-16-28(3)4)33-25-37(55-43(33)44-36(54-49)26-38(56-44)47(7,8)9)45-39-40(46(57-45)48(10,11)12)42(53)32-24-35(51)34(50)23-31(32)41(39)52/h23-30H,13-22H2,1-12H3.
What are the key properties of 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione?
3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione has a molecular weight of 835.24 g/mol, XLogP of 15.93, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[4-tert-butyl-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-6,7-difluorobenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 144549396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).