CID 169292638

C62H40B2N8O4Pt2 — CID 169292638

IUPAC—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(N3[CH-]N(C)c7ccccc73)ccc2O6)Oc2ccc(N3[CH-]N(C)c6ccccc63)[c-]c2B5c2[c-]c(N3[CH-]N(C)c5ccccc53)ccc2O4)c2ccccc21.[Pt+4].[Pt+4]
InChIInChI=1S/C62H40B2N8O4.2Pt/c1-65-33-69(49-17-9-5-13-45(49)65)37-21-25-53-41(29-37)63-42-30-38(70-34-66(2)46-14-6-10-18-50(46)70)22-26-54(42)74-60-57(63)59(73-53)61-58-62(60)76-56-28-24-40(72-36-68(4)48-16-8-12-20-52(48)72)32-44(56)64(58)43-31-39(23-27-55(43)75-61)71-35-67(3)47-15-7-11-19-51(47)71;;/h5-28,33-36H,1-4H3;;/q-8;2*+4
InChIKeyXHNQRRHREIJRTP-UHFFFAOYSA-N
MW1372.83 g/mol
LogP9.17
Rot. Bonds4

About CID 169292638

CID 169292638 (PubChem CID 169292638) has the molecular formula C62H40B2N8O4Pt2 and a molecular weight of 1372.83 g/mol.

Molecular Properties

Compound NameCID 169292638
PubChem CID169292638
Molecular FormulaC62H40B2N8O4Pt2
Molecular Weight1372.83 g/mol
Exact Mass1372.27
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(N3[CH-]N(C)c7ccccc73)ccc2O6)Oc2ccc(N3[CH-]N(C)c6ccccc63)[c-]c2B5c2[c-]c(N3[CH-]N(C)c5ccccc53)ccc2O4)c2ccccc21.[Pt+4].[Pt+4]
InChIInChI=1S/C62H40B2N8O4.2Pt/c1-65-33-69(49-17-9-5-13-45(49)65)37-21-25-53-41(29-37)63-42-30-38(70-34-66(2)46-14-6-10-18-50(46)70)22-26-54(42)74-60-57(63)59(73-53)61-58-62(60)76-56-28-24-40(72-36-68(4)48-16-8-12-20-52(48)72)32-44(56)64(58)43-31-39(23-27-55(43)75-61)71-35-67(3)47-15-7-11-19-51(47)71;;/h5-28,33-36H,1-4H3;;/q-8;2*+4
InChIKeyXHNQRRHREIJRTP-UHFFFAOYSA-N
XLogP9.17
TPSA62.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.83
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 153495418
CID 153495418
chlorocopper;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide
CID 58544736
CID 169292634
CID 169292634
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
1-methyl-3-[3-[9-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]fluoren-9-yl]benzene-2-id-1-yl]-2H-benzimidazol-2-ide;platinum(4+)
CID 156666861
3,8,25,28,33,50-hexaoxa-15,40-diaza-18,43-diborapentadecacyclo[25.23.1.12,18.04,17.07,16.09,14.015,20.019,24.029,42.032,41.034,39.040,45.043,51.044,49.026,52]dopentaconta-1(51),2(52),4(17),5,7(16),9,11,13,19,21,23,26,29(42),30,32(41),34,36,38,44,46,48-henicosaene
CID 140848914
CID 153495473
CID 153495473
CID 153495441
CID 153495441
CID 169292618
CID 169292618
platinum(4+);1,5,6-trimethyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]benzene-2-id-1-yl]-2H-benzimidazol-2-ide;cyanide
CID 164730512
1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium;osmium;tris(triphenylphosphane)
CID 159511671
1-[2-[3-[10-(4-tert-butyl-2-pyridinyl)benzo[b][1,4]benzoxasilin-10-yl]benzene-2-id-1-yl]oxy-3H-pyridin-3-id-4-yl]-3-methyl-2H-benzimidazol-2-ide;platinum
CID 168848579

Frequently Asked Questions

What is the IUPAC name of CID 169292638?
The IUPAC name of CID 169292638 (CID 169292638) is not available.
What is the SMILES notation for CID 169292638?
The canonical SMILES for CID 169292638 is CN1[CH-]N(c2[c-]c3c(cc2)Oc2c4c5c(c6c2B3c2[c-]c(N3[CH-]N(C)c7ccccc73)ccc2O6)Oc2ccc(N3[CH-]N(C)c6ccccc63)[c-]c2B5c2[c-]c(N3[CH-]N(C)c5ccccc53)ccc2O4)c2ccccc21.[Pt+4].[Pt+4].
What is the InChIKey of CID 169292638?
The InChIKey is XHNQRRHREIJRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40B2N8O4.2Pt/c1-65-33-69(49-17-9-5-13-45(49)65)37-21-25-53-41(29-37)63-42-30-38(70-34-66(2)46-14-6-10-18-50(46)70)22-26-54(42)74-60-57(63)59(73-53)61-58-62(60)76-56-28-24-40(72-36-68(4)48-16-8-12-20-52(48)72)32-44(56)64(58)43-31-39(23-27-55(43)75-61)71-35-67(3)47-15-7-11-19-51(47)71;;/h5-28,33-36H,1-4H3;;/q-8;2*+4.
What are the key properties of CID 169292638?
CID 169292638 has a molecular weight of 1372.83 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169292638 is sourced from PubChem (CID 169292638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).