tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate

C76H64N16O8S4 — CID 139091898

IUPACtetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate
SMILESO.O.O.O.O.O.O.O.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12
InChIInChI=1S/4C19H12N4S.8H2O/c4*1-2-13-3-4-14-10-15(11-22-19(14)18(13)21-7-1)16-5-6-17(24-16)23-9-8-20-12-23;;;;;;;;/h4*1-12H;8*1H2
InChIKeyZPIFRRAXKFRGAN-UHFFFAOYSA-N
MW1457.72 g/mol
LogP12.19
Rot. Bonds8

About tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate

tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate (PubChem CID 139091898) has the molecular formula C76H64N16O8S4 and a molecular weight of 1457.72 g/mol. Its IUPAC name is tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate.

Molecular Properties

Compound Nametetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate
PubChem CID139091898
Molecular FormulaC76H64N16O8S4
Molecular Weight1457.72 g/mol
Exact Mass1456.40
IUPAC Nametetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate
SMILESO.O.O.O.O.O.O.O.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12
InChIInChI=1S/4C19H12N4S.8H2O/c4*1-2-13-3-4-14-10-15(11-22-19(14)18(13)21-7-1)16-5-6-17(24-16)23-9-8-20-12-23;;;;;;;;/h4*1-12H;8*1H2
InChIKeyZPIFRRAXKFRGAN-UHFFFAOYSA-N
XLogP12.19
TPSA426.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.72
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,8-Bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline;chloroform
CID 139091897
bis(mercury(1+));bis(2-thiophen-2-yl-1H-imidazo[4,5-f][1,10]phenanthroline);diperchlorate
CID 139198315
3,8-Bis(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline
CID 53343599
8-[4,6-Bis[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58058978
9-[4,6-Bis(1,5-naphthyridin-2-yl)pyrimidin-2-yl]-14-[3,5-bis(8-phenyldibenzothiophen-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 117862930
44,49-Dithia-1,3,12,21,30,32,43,50-octazatridecacyclo[30.8.2.215,18.12,6.15,8.17,11.122,26.125,28.127,31.012,16.017,21.035,42.038,41]pentaconta-2,4,6(50),7,9,11(48),13,15,17,19,22(45),23,25,27(43),28,30,33,35(42),36,38(41),39,46-docosaene
CID 122694698
6-[4-[3-Dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 134411589
2-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrakis(pyrido[3,4-b]indol-9-yl)phenyl]-1,3-benzothiazole
CID 139533369
2-[4-(2,6-Diphenylpyrimidin-4-yl)-2,3,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
CID 139533389
2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline;tetrakis(2-pyridin-2-ylpyridine);ruthenium
CID 140623773
2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline;tetrakis(1,10-phenanthroline);ruthenium
CID 140623774
N-[3-[5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-b]quinolin-7-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-3-pyridin-2-yl-N-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)
CID 140661718

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate?
The IUPAC name of tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate (CID 139091898) is tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate.
What is the SMILES notation for tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate?
The canonical SMILES for tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate is O.O.O.O.O.O.O.O.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.c1cnc2c(c1)ccc1cc(-c3ccc(-n4ccnc4)s3)cnc12.
What is the InChIKey of tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate?
The InChIKey is ZPIFRRAXKFRGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H12N4S.8H2O/c4*1-2-13-3-4-14-10-15(11-22-19(14)18(13)21-7-1)16-5-6-17(24-16)23-9-8-20-12-23;;;;;;;;/h4*1-12H;8*1H2.
What are the key properties of tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate?
tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate has a molecular weight of 1457.72 g/mol, XLogP of 12.19, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate is sourced from PubChem (CID 139091898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).