1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline

C30H24N2S — CID 118118636

IUPAC1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline
SMILESCc1cc(C)cc(-c2sc(-c3cc(C)cc(C)c3)c3c4ccncc4c4cnccc4c23)c1
InChIInChI=1S/C30H24N2S/c1-17-9-18(2)12-21(11-17)29-27-23-5-7-31-15-25(23)26-16-32-8-6-24(26)28(27)30(33-29)22-13-19(3)10-20(4)14-22/h5-16H,1-4H3
InChIKeyRVTMBARHUVLPRD-UHFFFAOYSA-N
MW444.60 g/mol
LogP8.57
Rot. Bonds2

About 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline

1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline (PubChem CID 118118636) has the molecular formula C30H24N2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline.

Molecular Properties

Compound Name1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline
PubChem CID118118636
Molecular FormulaC30H24N2S
Molecular Weight444.60 g/mol
Exact Mass444.17
IUPAC Name1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline
SMILESCc1cc(C)cc(-c2sc(-c3cc(C)cc(C)c3)c3c4ccncc4c4cnccc4c23)c1
InChIInChI=1S/C30H24N2S/c1-17-9-18(2)12-21(11-17)29-27-23-5-7-31-15-25(23)26-16-32-8-6-24(26)28(27)30(33-29)22-13-19(3)10-20(4)14-22/h5-16H,1-4H3
InChIKeyRVTMBARHUVLPRD-UHFFFAOYSA-N
XLogP8.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline?
The IUPAC name of 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline (CID 118118636) is 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline.
What is the SMILES notation for 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline?
The canonical SMILES for 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline is Cc1cc(C)cc(-c2sc(-c3cc(C)cc(C)c3)c3c4ccncc4c4cnccc4c23)c1.
What is the InChIKey of 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline?
The InChIKey is RVTMBARHUVLPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2S/c1-17-9-18(2)12-21(11-17)29-27-23-5-7-31-15-25(23)26-16-32-8-6-24(26)28(27)30(33-29)22-13-19(3)10-20(4)14-22/h5-16H,1-4H3.
What are the key properties of 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline?
1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline has a molecular weight of 444.60 g/mol, XLogP of 8.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-dimethylphenyl)thieno[3,4-f][2,9]phenanthroline is sourced from PubChem (CID 118118636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).