CID 155784896

C47H22B2N4O2Pt2S2-6 — CID 155784896

IUPAC—
SMILES[C-]1=C(c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2O4)[C-]=C(c2[c-]c3c(cc2)Sc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2S4)C1.[Pt].[Pt]
InChIInChI=1S/C47H22B2N4O2S2.2Pt/c1-5-40-46-41(6-1)55-39-16-13-32(52-21-3-19-50-52)26-35(39)48(46)34-24-30(11-15-38(34)54-40)28-9-10-29(23-28)31-12-17-42-36(25-31)49-37-27-33(53-22-4-20-51-53)14-18-43(37)57-45-8-2-7-44(56-42)47(45)49;;/h1-8,11-22H,10H2;;/q-6;;
InChIKeySUTZCHHNFQPOAQ-UHFFFAOYSA-N
MW1150.63 g/mol
LogP5.90
Rot. Bonds4

About CID 155784896

CID 155784896 (PubChem CID 155784896) has the molecular formula C47H22B2N4O2Pt2S2-6 and a molecular weight of 1150.63 g/mol.

Molecular Properties

Compound NameCID 155784896
PubChem CID155784896
Molecular FormulaC47H22B2N4O2Pt2S2-6
Molecular Weight1150.63 g/mol
Exact Mass1150.07
IUPAC Name—
SMILES[C-]1=C(c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2O4)[C-]=C(c2[c-]c3c(cc2)Sc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2S4)C1.[Pt].[Pt]
InChIInChI=1S/C47H22B2N4O2S2.2Pt/c1-5-40-46-41(6-1)55-39-16-13-32(52-21-3-19-50-52)26-35(39)48(46)34-24-30(11-15-38(34)54-40)28-9-10-29(23-28)31-12-17-42-36(25-31)49-37-27-33(53-22-4-20-51-53)14-18-43(37)57-45-8-2-7-44(56-42)47(45)49;;/h1-8,11-22H,10H2;;/q-6;;
InChIKeySUTZCHHNFQPOAQ-UHFFFAOYSA-N
XLogP5.90
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.63
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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CID 155784889
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CID 155784997
CID 155784861
CID 155784861
CID 155784848
CID 155784848
CID 169292618
CID 169292618
CID 169292634
CID 169292634
CID 157359018
CID 157359018
8,14,22-trithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 102582942
CID 169292617
CID 169292617
4-pyrazol-1-yl-18-[4-(4-pyrazol-1-yl-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)thiophen-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 155784884
10-[3-(4-carbazol-9-ylpyrazol-1-yl)benzene-2-id-1-yl]-2-pyrazol-1-yl-1H-phenoxazin-1-ide;10-[3-(4-carbazol-9-ylpyrazol-1-yl)benzene-2-id-1-yl]-2-pyridin-2-yl-1H-phenoxazin-1-ide;2-(4-carbazol-9-ylpyrazol-1-yl)-10-(3-pyrazol-1-ylbenzene-2-id-1-yl)-1H-phenoxazin-1-ide;tris(platinum(2+))
CID 159260208
CID 169292635
CID 169292635

Frequently Asked Questions

What is the IUPAC name of CID 155784896?
The IUPAC name of CID 155784896 (CID 155784896) is not available.
What is the SMILES notation for CID 155784896?
The canonical SMILES for CID 155784896 is [C-]1=C(c2[c-]c3c(cc2)Oc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2O4)[C-]=C(c2[c-]c3c(cc2)Sc2cccc4c2B3c2[c-]c(-n3cccn3)ccc2S4)C1.[Pt].[Pt].
What is the InChIKey of CID 155784896?
The InChIKey is SUTZCHHNFQPOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H22B2N4O2S2.2Pt/c1-5-40-46-41(6-1)55-39-16-13-32(52-21-3-19-50-52)26-35(39)48(46)34-24-30(11-15-38(34)54-40)28-9-10-29(23-28)31-12-17-42-36(25-31)49-37-27-33(53-22-4-20-51-53)14-18-43(37)57-45-8-2-7-44(56-42)47(45)49;;/h1-8,11-22H,10H2;;/q-6;;.
What are the key properties of CID 155784896?
CID 155784896 has a molecular weight of 1150.63 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155784896 is sourced from PubChem (CID 155784896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).