3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline

C26H16N6S2 — CID 53343599

IUPAC3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline
SMILESc1cn(-c2ccc(-c3cnc4c(ccc5cc(-c6ccc(-n7ccnc7)s6)cnc54)c3)s2)cn1
InChIInChI=1S/C26H16N6S2/c1-2-18-12-20(22-4-6-24(34-22)32-10-8-28-16-32)14-30-26(18)25-17(1)11-19(13-29-25)21-3-5-23(33-21)31-9-7-27-15-31/h1-16H
InChIKeyQAWSOBDTNRCYHP-UHFFFAOYSA-N
MW476.59 g/mol
LogP6.61
Rot. Bonds4

About 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline

3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline (PubChem CID 53343599) has the molecular formula C26H16N6S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline
PubChem CID53343599
Molecular FormulaC26H16N6S2
Molecular Weight476.59 g/mol
Exact Mass476.09
IUPAC Name3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline
SMILESc1cn(-c2ccc(-c3cnc4c(ccc5cc(-c6ccc(-n7ccnc7)s6)cnc54)c3)s2)cn1
InChIInChI=1S/C26H16N6S2/c1-2-18-12-20(22-4-6-24(34-22)32-10-8-28-16-32)14-30-26(18)25-17(1)11-19(13-29-25)21-3-5-23(33-21)31-9-7-27-15-31/h1-16H
InChIKeyQAWSOBDTNRCYHP-UHFFFAOYSA-N
XLogP6.61
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline?
The IUPAC name of 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline (CID 53343599) is 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline?
The canonical SMILES for 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline is c1cn(-c2ccc(-c3cnc4c(ccc5cc(-c6ccc(-n7ccnc7)s6)cnc54)c3)s2)cn1.
What is the InChIKey of 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline?
The InChIKey is QAWSOBDTNRCYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6S2/c1-2-18-12-20(22-4-6-24(34-22)32-10-8-28-16-32)14-30-26(18)25-17(1)11-19(13-29-25)21-3-5-23(33-21)31-9-7-27-15-31/h1-16H.
What are the key properties of 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline?
3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline has a molecular weight of 476.59 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 53343599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).