3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline

C40H30F2N2S2 — CID 134411569

IUPAC3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline
SMILESCS1(C)c2ccccc2-c2cc(-c3cnc4c(c3)c(F)c(F)c3cc(-c5ccc6c(c5)-c5ccccc5S6(C)C)cnc34)ccc21
InChIInChI=1S/C40H30F2N2S2/c1-45(2)33-11-7-5-9-27(33)29-17-23(13-15-35(29)45)25-19-31-37(41)38(42)32-20-26(22-44-40(32)39(31)43-21-25)24-14-16-36-30(18-24)28-10-6-8-12-34(28)46(36,3)4/h5-22H,1-4H3
InChIKeyPWRSPFZKHVONME-UHFFFAOYSA-N
MW640.82 g/mol
LogP11.32
Rot. Bonds2

About 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline

3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline (PubChem CID 134411569) has the molecular formula C40H30F2N2S2 and a molecular weight of 640.82 g/mol. Its IUPAC name is 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline
PubChem CID134411569
Molecular FormulaC40H30F2N2S2
Molecular Weight640.82 g/mol
Exact Mass640.18
IUPAC Name3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline
SMILESCS1(C)c2ccccc2-c2cc(-c3cnc4c(c3)c(F)c(F)c3cc(-c5ccc6c(c5)-c5ccccc5S6(C)C)cnc34)ccc21
InChIInChI=1S/C40H30F2N2S2/c1-45(2)33-11-7-5-9-27(33)29-17-23(13-15-35(29)45)25-19-31-37(41)38(42)32-20-26(22-44-40(32)39(31)43-21-25)24-14-16-36-30(18-24)28-10-6-8-12-34(28)46(36,3)4/h5-22H,1-4H3
InChIKeyPWRSPFZKHVONME-UHFFFAOYSA-N
XLogP11.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline (CID 134411569) is 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline is CS1(C)c2ccccc2-c2cc(-c3cnc4c(c3)c(F)c(F)c3cc(-c5ccc6c(c5)-c5ccccc5S6(C)C)cnc34)ccc21.
What is the InChIKey of 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline?
The InChIKey is PWRSPFZKHVONME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N2S2/c1-45(2)33-11-7-5-9-27(33)29-17-23(13-15-35(29)45)25-19-31-37(41)38(42)32-20-26(22-44-40(32)39(31)43-21-25)24-14-16-36-30(18-24)28-10-6-8-12-34(28)46(36,3)4/h5-22H,1-4H3.
What are the key properties of 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline?
3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline has a molecular weight of 640.82 g/mol, XLogP of 11.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(5,5-dimethyldibenzothiophen-2-yl)-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 134411569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).