N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C81H88N10O6RuS2 — CID 140596929

IUPACN,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCCCCN(CCCC)c1cc(OCC)c(/C=C/c2ccc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n(/C=C/c7cc(OCC)c(N(CCCC)CCCC)cc7OCC)c6cn5)ncc43)cc2)cc1OCC.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C68H80N6O4.C11H8N2O2.2CNS.Ru/c1-9-17-36-71(37-18-10-2)61-45-65(75-13-5)50(41-67(61)77-15-7)32-29-49-30-33-52(34-31-49)74-60-28-24-22-26-54(60)56-44-58(70-48-64(56)74)57-43-55-53-25-21-23-27-59(53)73(63(55)47-69-57)40-35-51-42-68(78-16-8)62(46-66(51)76-14-6)72(38-19-11-3)39-20-12-4;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h21-35,40-48H,9-20,36-39H2,1-8H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b32-29+,40-35+;;;;
InChIKeyUIMXWRPGDGPIJH-ANEFVDIVSA-N
MW1462.86 g/mol
LogP20.71
Rot. Bonds30

About N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 140596929) has the molecular formula C81H88N10O6RuS2 and a molecular weight of 1462.86 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID140596929
Molecular FormulaC81H88N10O6RuS2
Molecular Weight1462.86 g/mol
Exact Mass1462.54
IUPAC NameN,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCCCCN(CCCC)c1cc(OCC)c(/C=C/c2ccc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n(/C=C/c7cc(OCC)c(N(CCCC)CCCC)cc7OCC)c6cn5)ncc43)cc2)cc1OCC.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C68H80N6O4.C11H8N2O2.2CNS.Ru/c1-9-17-36-71(37-18-10-2)61-45-65(75-13-5)50(41-67(61)77-15-7)32-29-49-30-33-52(34-31-49)74-60-28-24-22-26-54(60)56-44-58(70-48-64(56)74)57-43-55-53-25-21-23-27-59(53)73(63(55)47-69-57)40-35-51-42-68(78-16-8)62(46-66(51)76-14-6)72(38-19-11-3)39-20-12-4;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h21-35,40-48H,9-20,36-39H2,1-8H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b32-29+,40-35+;;;;
InChIKeyUIMXWRPGDGPIJH-ANEFVDIVSA-N
XLogP20.71
TPSA186.72 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.86
LogP ≤ 520.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 140596929) is N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is CCCCN(CCCC)c1cc(OCC)c(/C=C/c2ccc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n(/C=C/c7cc(OCC)c(N(CCCC)CCCC)cc7OCC)c6cn5)ncc43)cc2)cc1OCC.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is UIMXWRPGDGPIJH-ANEFVDIVSA-N. The full InChI is InChI=1S/C68H80N6O4.C11H8N2O2.2CNS.Ru/c1-9-17-36-71(37-18-10-2)61-45-65(75-13-5)50(41-67(61)77-15-7)32-29-49-30-33-52(34-31-49)74-60-28-24-22-26-54(60)56-44-58(70-48-64(56)74)57-43-55-53-25-21-23-27-59(53)73(63(55)47-69-57)40-35-51-42-68(78-16-8)62(46-66(51)76-14-6)72(38-19-11-3)39-20-12-4;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h21-35,40-48H,9-20,36-39H2,1-8H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b32-29+,40-35+;;;;.
What are the key properties of N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 1462.86 g/mol, XLogP of 20.71, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-[4-[3-[9-[(E)-2-[4-(dibutylamino)-2,5-diethoxyphenyl]ethenyl]pyrido[3,4-b]indol-3-yl]pyrido[3,4-b]indol-9-yl]phenyl]ethenyl]-2,5-diethoxyaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140596929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).