3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform

C23H15Br2Cl3N2S2 — CID 139091895

IUPAC3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform
SMILESCc1cc(Br)sc1-c1cnc2c(ccc3cc(-c4sc(Br)cc4C)cnc32)c1.ClC(Cl)Cl
InChIInChI=1S/C22H14Br2N2S2.CHCl3/c1-11-5-17(23)27-21(11)15-7-13-3-4-14-8-16(22-12(2)6-18(24)28-22)10-26-20(14)19(13)25-9-15;2-1(3)4/h3-10H,1-2H3;1H
InChIKeyJWGYMGJMCHTELK-UHFFFAOYSA-N
MW649.69 g/mol
LogP10.37
Rot. Bonds2

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

3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform (PubChem CID 139091895) has the molecular formula C23H15Br2Cl3N2S2 and a molecular weight of 649.69 g/mol. Its IUPAC name is 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform.

Molecular Properties

Compound Name3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform
PubChem CID139091895
Molecular FormulaC23H15Br2Cl3N2S2
Molecular Weight649.69 g/mol
Exact Mass645.81
IUPAC Name3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform
SMILESCc1cc(Br)sc1-c1cnc2c(ccc3cc(-c4sc(Br)cc4C)cnc32)c1.ClC(Cl)Cl
InChIInChI=1S/C22H14Br2N2S2.CHCl3/c1-11-5-17(23)27-21(11)15-7-13-3-4-14-8-16(22-12(2)6-18(24)28-22)10-26-20(14)19(13)25-9-15;2-1(3)4/h3-10H,1-2H3;1H
InChIKeyJWGYMGJMCHTELK-UHFFFAOYSA-N
XLogP10.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Dichloro(dithiophen-2-yl)stannane;1,10-phenanthroline
CID 3957966
3,8-Bis(3-methylthiophen-2-yl)-1,10-phenanthroline
CID 53343400
5,6-Dithienyl-1,10-phenanthroline
CID 66704234
5,6-Bis(2,5-dimethylthiophen-3-yl)-1,10-phenanthroline
CID 70867567
5,8-Bis(5-bromothiophen-2-yl)-2,3-bis(4-fluorophenyl)quinoxaline
CID 58500708
5,8-Bis(5-bromothiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline
CID 88981095
2-Fluoro-5,8-dithiophen-2-ylquinoxaline
CID 141307629
5,8-Bis(5-iodothiophen-2-yl)quinoxaline
CID 57407727
6,25-Dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene
CID 102187984
Bis(2,5-dimethyl-3-thienyl)-1,10-phenanthroline
CID 129735424
1,3-Dibromothieno[3,4-f][1,10]phenanthroline
CID 138982030
3,8-Bis(3-methyl-5-pyridin-4-ylthiophen-2-yl)-1,10-phenanthroline;chloroform
CID 139091896

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform?
The IUPAC name of 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform (CID 139091895) is 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform.
What is the SMILES notation for 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform?
The canonical SMILES for 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform is Cc1cc(Br)sc1-c1cnc2c(ccc3cc(-c4sc(Br)cc4C)cnc32)c1.ClC(Cl)Cl.
What is the InChIKey of 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform?
The InChIKey is JWGYMGJMCHTELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2S2.CHCl3/c1-11-5-17(23)27-21(11)15-7-13-3-4-14-8-16(22-12(2)6-18(24)28-22)10-26-20(14)19(13)25-9-15;2-1(3)4/h3-10H,1-2H3;1H.
What are the key properties of 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform?
3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform has a molecular weight of 649.69 g/mol, XLogP of 10.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(5-bromo-3-methylthiophen-2-yl)-1,10-phenanthroline;chloroform is sourced from PubChem (CID 139091895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).