N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate

C62H46N8RuS2 — CID 140887308

IUPACN,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate
SMILESC(=C/c1ccnc(-c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccn2)c1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.[N-]=C=S.[N-]=C=S.[Ru+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C50H38N4.C10H8N2.2CNS.Ru/c1-5-13-43(14-6-1)53(44-15-7-2-8-16-44)47-29-25-39(26-30-47)21-23-41-33-35-51-49(37-41)50-38-42(34-36-52-50)24-22-40-27-31-48(32-28-40)54(45-17-9-3-10-18-45)46-19-11-4-12-20-46;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1-3;/h1-38H;1-8H;;;/q;;2*-1;+2/b23-21+,24-22+;;;;
InChIKeyMSRYGSKCCDDVBU-CXZOOTTRSA-N
MW1068.31 g/mol
LogP16.88
Rot. Bonds12

About N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate

N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate (PubChem CID 140887308) has the molecular formula C62H46N8RuS2 and a molecular weight of 1068.31 g/mol. Its IUPAC name is N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound NameN,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate
PubChem CID140887308
Molecular FormulaC62H46N8RuS2
Molecular Weight1068.31 g/mol
Exact Mass1068.23
IUPAC NameN,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate
SMILESC(=C/c1ccnc(-c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccn2)c1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.[N-]=C=S.[N-]=C=S.[Ru+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C50H38N4.C10H8N2.2CNS.Ru/c1-5-13-43(14-6-1)53(44-15-7-2-8-16-44)47-29-25-39(26-30-47)21-23-41-33-35-51-49(37-41)50-38-42(34-36-52-50)24-22-40-27-31-48(32-28-40)54(45-17-9-3-10-18-45)46-19-11-4-12-20-46;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1-3;/h1-38H;1-8H;;;/q;;2*-1;+2/b23-21+,24-22+;;;;
InChIKeyMSRYGSKCCDDVBU-CXZOOTTRSA-N
XLogP16.88
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.31
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate (CID 140887308) is N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate is C(=C/c1ccnc(-c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccn2)c1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.[N-]=C=S.[N-]=C=S.[Ru+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is MSRYGSKCCDDVBU-CXZOOTTRSA-N. The full InChI is InChI=1S/C50H38N4.C10H8N2.2CNS.Ru/c1-5-13-43(14-6-1)53(44-15-7-2-8-16-44)47-29-25-39(26-30-47)21-23-41-33-35-51-49(37-41)50-38-42(34-36-52-50)24-22-40-27-31-48(32-28-40)54(45-17-9-3-10-18-45)46-19-11-4-12-20-46;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1-3;/h1-38H;1-8H;;;/q;;2*-1;+2/b23-21+,24-22+;;;;.
What are the key properties of N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate?
N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1068.31 g/mol, XLogP of 16.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[(E)-2-[2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;2-pyridin-2-ylpyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140887308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).