2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate

C85H91N7O4RuS4 — CID 59288076

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccnc(-c3cc(-c4ccc(-n5c6ccc(CCCCCCC)cc6c6cc(CCCCCCC)ccc65)s4)ccn3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C71H83N3S2.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-51-29-33-57-59(45-51)60-46-52(26-22-18-14-10-6-2)30-34-58(60)71(57)69-38-37-67(75-69)55-41-43-72-63(49-55)64-50-56(42-44-73-64)68-39-40-70(76-68)74-65-35-31-53(27-23-19-15-11-7-3)47-61(65)62-48-54(32-36-66(62)74)28-24-20-16-12-8-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h29-50,71H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyCOASOJLRKWWUTE-UHFFFAOYSA-N
MW1504.05 g/mol
LogP24.76
Rot. Bonds32

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate (PubChem CID 59288076) has the molecular formula C85H91N7O4RuS4 and a molecular weight of 1504.05 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
PubChem CID59288076
Molecular FormulaC85H91N7O4RuS4
Molecular Weight1504.05 g/mol
Exact Mass1503.51
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccnc(-c3cc(-c4ccc(-n5c6ccc(CCCCCCC)cc6c6cc(CCCCCCC)ccc65)s4)ccn3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C71H83N3S2.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-51-29-33-57-59(45-51)60-46-52(26-22-18-14-10-6-2)30-34-58(60)71(57)69-38-37-67(75-69)55-41-43-72-63(49-55)64-50-56(42-44-73-64)68-39-40-70(76-68)74-65-35-31-53(27-23-19-15-11-7-3)47-61(65)62-48-54(32-36-66(62)74)28-24-20-16-12-8-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h29-50,71H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyCOASOJLRKWWUTE-UHFFFAOYSA-N
XLogP24.76
TPSA175.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.05
LogP ≤ 524.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate (CID 59288076) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate is CCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccnc(-c3cc(-c4ccc(-n5c6ccc(CCCCCCC)cc6c6cc(CCCCCCC)ccc65)s4)ccn3)c2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The InChIKey is COASOJLRKWWUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H83N3S2.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-51-29-33-57-59(45-51)60-46-52(26-22-18-14-10-6-2)30-34-58(60)71(57)69-38-37-67(75-69)55-41-43-72-63(49-55)64-50-56(42-44-73-64)68-39-40-70(76-68)74-65-35-31-53(27-23-19-15-11-7-3)47-61(65)62-48-54(32-36-66(62)74)28-24-20-16-12-8-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h29-50,71H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate has a molecular weight of 1504.05 g/mol, XLogP of 24.76, 32 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[2-[4-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 59288076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).