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

C27H17Cl3N6S2 — CID 139091897

IUPAC3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform
SMILESClC(Cl)Cl.c1cn(-c2ccc(-c3cnc4c(ccc5cc(-c6ccc(-n7ccnc7)s6)cnc54)c3)s2)cn1
InChIInChI=1S/C26H16N6S2.CHCl3/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;2-1(3)4/h1-16H;1H
InChIKeyDJSYTMDDCAOJJX-UHFFFAOYSA-N
MW595.97 g/mol
LogP8.60
Rot. Bonds4

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

3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform (PubChem CID 139091897) has the molecular formula C27H17Cl3N6S2 and a molecular weight of 595.97 g/mol. Its IUPAC name is 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform.

Molecular Properties

Compound Name3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform
PubChem CID139091897
Molecular FormulaC27H17Cl3N6S2
Molecular Weight595.97 g/mol
Exact Mass594.00
IUPAC Name3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform
SMILESClC(Cl)Cl.c1cn(-c2ccc(-c3cnc4c(ccc5cc(-c6ccc(-n7ccnc7)s6)cnc54)c3)s2)cn1
InChIInChI=1S/C26H16N6S2.CHCl3/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;2-1(3)4/h1-16H;1H
InChIKeyDJSYTMDDCAOJJX-UHFFFAOYSA-N
XLogP8.60
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.97
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(1-Methyl-4-(thiophen-3-yl)-1H-imidazol-2-yl)ethyl)quinoline
CID 54755133
4-[1-(2-thienylmethyl)-1H-imidazol-2-yl]quinoline
CID 56869777
4-[6-[4-(Piperidin-1-ylmethyl)imidazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
CID 137440660
3,11,22,25-Tetraza-6,8-diazoniahexacyclo[11.8.4.13,6.18,11.016,24.019,23]heptacosa-1(22),4,6(27),8(26),9,13(25),14,16(24),17,19(23),20-undecaene
CID 12167823
2,9-Bis[[3-(imidazol-1-ylmethyl)imidazol-3-ium-1-yl]methyl]-1,10-phenanthroline
CID 12167825
3,8-Di(imidazol-1-yl)-1,10-phenanthroline
CID 101467299
Tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate
CID 139091898
Chloroform;3,8-dibromo-2-(1-thiophen-2-ylimidazol-2-yl)-1,10-phenanthroline
CID 139091899
Chloroform;3-prop-2-enyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
CID 139199570
3-Butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
CID 139199572
3-Butyl-2-(5-pyridin-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;hydrate
CID 139199573
4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform
CID 139199575

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform?
The IUPAC name of 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform (CID 139091897) is 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform.
What is the SMILES notation for 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform?
The canonical SMILES for 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform is ClC(Cl)Cl.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;chloroform?
The InChIKey is DJSYTMDDCAOJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6S2.CHCl3/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;2-1(3)4/h1-16H;1H.
What are the key properties of 3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform?
3,8-bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform has a molecular weight of 595.97 g/mol, XLogP of 8.60, 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;chloroform is sourced from PubChem (CID 139091897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).