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

C93H95N7O4RuS6 — CID 59288074

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(-n7c8ccc(CCCCCCC)cc8c8cc(CCCCCCC)ccc87)s6)s5)ccn4)c3)s2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C79H87N3S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-61-63(49-55)64-50-56(26-22-18-14-10-6-2)30-34-62(64)79(61)77-42-41-74(85-77)73-39-37-71(83-73)59-45-47-80-67(53-59)68-54-60(46-48-81-68)72-38-40-75(84-72)76-43-44-78(86-76)82-69-35-31-57(27-23-19-15-11-7-3)51-65(69)66-52-58(32-36-70(66)82)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;/h29-54,79H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyPZTAEAQFBDODJW-UHFFFAOYSA-N
MW1668.30 g/mol
LogP28.22
Rot. Bonds34

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate (PubChem CID 59288074) has the molecular formula C93H95N7O4RuS6 and a molecular weight of 1668.30 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
PubChem CID59288074
Molecular FormulaC93H95N7O4RuS6
Molecular Weight1668.30 g/mol
Exact Mass1667.48
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(-n7c8ccc(CCCCCCC)cc8c8cc(CCCCCCC)ccc87)s6)s5)ccn4)c3)s2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C79H87N3S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-61-63(49-55)64-50-56(26-22-18-14-10-6-2)30-34-62(64)79(61)77-42-41-74(85-77)73-39-37-71(83-73)59-45-47-80-67(53-59)68-54-60(46-48-81-68)72-38-40-75(84-72)76-43-44-78(86-76)82-69-35-31-57(27-23-19-15-11-7-3)51-65(69)66-52-58(32-36-70(66)82)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;/h29-54,79H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyPZTAEAQFBDODJW-UHFFFAOYSA-N
XLogP28.22
TPSA175.69 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001668.30
LogP ≤ 528.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]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-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate (CID 59288074) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]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-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate is CCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(-n7c8ccc(CCCCCCC)cc8c8cc(CCCCCCC)ccc87)s6)s5)ccn4)c3)s2)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-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The InChIKey is PZTAEAQFBDODJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H87N3S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-61-63(49-55)64-50-56(26-22-18-14-10-6-2)30-34-62(64)79(61)77-42-41-74(85-77)73-39-37-71(83-73)59-45-47-80-67(53-59)68-54-60(46-48-81-68)72-38-40-75(84-72)76-43-44-78(86-76)82-69-35-31-57(27-23-19-15-11-7-3)51-65(69)66-52-58(32-36-70(66)82)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;/h29-54,79H,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-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate has a molecular weight of 1668.30 g/mol, XLogP of 28.22, 34 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 59288074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).