3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C51H33N9O3RuS3 — CID 140711360

IUPAC3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCOc1cccc(-n2c3ccccc3c3cc(-c4cc5c6ccccc6n(-c6ccc(-c7cccs7)nc6)c5cn4)ncc32)c1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C38H25N5OS.C11H8N2O2.2CNS.Ru/c1-44-26-9-6-8-24(18-26)42-34-12-4-2-10-27(34)29-19-32(40-22-36(29)42)33-20-30-28-11-3-5-13-35(28)43(37(30)23-41-33)25-15-16-31(39-21-25)38-14-7-17-45-38;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h2-23H,1H3;1-7H,(H,14,15);;;/q;;2*-1;+2
InChIKeyZXQUQDICZZZHNG-UHFFFAOYSA-N
MW1017.16 g/mol
LogP12.63
Rot. Bonds7

About 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 140711360) has the molecular formula C51H33N9O3RuS3 and a molecular weight of 1017.16 g/mol. Its IUPAC name is 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID140711360
Molecular FormulaC51H33N9O3RuS3
Molecular Weight1017.16 g/mol
Exact Mass1017.09
IUPAC Name3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCOc1cccc(-n2c3ccccc3c3cc(-c4cc5c6ccccc6n(-c6ccc(-c7cccs7)nc6)c5cn4)ncc32)c1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C38H25N5OS.C11H8N2O2.2CNS.Ru/c1-44-26-9-6-8-24(18-26)42-34-12-4-2-10-27(34)29-19-32(40-22-36(29)42)33-20-30-28-11-3-5-13-35(28)43(37(30)23-41-33)25-15-16-31(39-21-25)38-14-7-17-45-38;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h2-23H,1H3;1-7H,(H,14,15);;;/q;;2*-1;+2
InChIKeyZXQUQDICZZZHNG-UHFFFAOYSA-N
XLogP12.63
TPSA165.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.16
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate with MolForge

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Related Compounds

[Ru(L2-p)(TerpyCOOH)]NO3
CID 119057291
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(4-phenyl-N-(4-phenylphenyl)anilino)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145055053
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate
CID 145155816
[Ru(L1-x)(TerpyCOOH)]NO3
CID 119057289
[Ru(L1-p)(TerpyCOOH)]NO3
CID 119057293
2-(4-Formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 58184829
2-(4-Formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 58184832
2-[4-[5-(9,9-Dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289161
2-[4-[5-[5-(9,9-Dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289166
2-[4-[5-(9,9-Dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289170
4-[5-(9,9-Dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289174
4-[5-(9,9-Dimethylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289187

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 140711360) is 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is COc1cccc(-n2c3ccccc3c3cc(-c4cc5c6ccccc6n(-c6ccc(-c7cccs7)nc6)c5cn4)ncc32)c1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is ZXQUQDICZZZHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N5OS.C11H8N2O2.2CNS.Ru/c1-44-26-9-6-8-24(18-26)42-34-12-4-2-10-27(34)29-19-32(40-22-36(29)42)33-20-30-28-11-3-5-13-35(28)43(37(30)23-41-33)25-15-16-31(39-21-25)38-14-7-17-45-38;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h2-23H,1H3;1-7H,(H,14,15);;;/q;;2*-1;+2.
What are the key properties of 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 1017.16 g/mol, XLogP of 12.63, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-methoxyphenyl)pyrido[3,4-b]indol-3-yl]-9-(6-thiophen-2-yl-3-pyridinyl)pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140711360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).