CID 171596018

C44H27N5OPt-2 — CID 171596018

IUPAC—
SMILESCc1ccc(-n2c(=[Pt])n(C)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1ccccn1)c54
InChIInChI=1S/C44H27N5O.Pt/c1-27-17-18-28(47-26-46(2)37-14-5-6-15-38(37)47)22-42(27)50-29-19-20-31-34-24-35-33-12-9-11-32-30-10-3-4-13-36(30)49(44(32)33)41(35)25-40(34)48(39(31)23-29)43-16-7-8-21-45-43;/h3-21,24-25H,1-2H3;/q-2;
InChIKeyQDILSXQYHKRBQJ-UHFFFAOYSA-N
MW836.81 g/mol
LogP10.39
Rot. Bonds4

About CID 171596018

CID 171596018 (PubChem CID 171596018) has the molecular formula C44H27N5OPt-2 and a molecular weight of 836.81 g/mol.

Molecular Properties

Compound NameCID 171596018
PubChem CID171596018
Molecular FormulaC44H27N5OPt-2
Molecular Weight836.81 g/mol
Exact Mass836.19
IUPAC Name—
SMILESCc1ccc(-n2c(=[Pt])n(C)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1ccccn1)c54
InChIInChI=1S/C44H27N5O.Pt/c1-27-17-18-28(47-26-46(2)37-14-5-6-15-38(37)47)22-42(27)50-29-19-20-31-34-24-35-33-12-9-11-32-30-10-3-4-13-36(30)49(44(32)33)41(35)25-40(34)48(39(31)23-29)43-16-7-8-21-45-43;/h3-21,24-25H,1-2H3;/q-2;
InChIKeyQDILSXQYHKRBQJ-UHFFFAOYSA-N
XLogP10.39
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.81
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 171596106
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CID 171595982
[1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum
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2-[3-(5,6-dimethylindazol-1-yl)benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
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2-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
CID 168798816

Frequently Asked Questions

What is the IUPAC name of CID 171596018?
The IUPAC name of CID 171596018 (CID 171596018) is not available.
What is the SMILES notation for CID 171596018?
The canonical SMILES for CID 171596018 is Cc1ccc(-n2c(=[Pt])n(C)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1ccccn1)c54.
What is the InChIKey of CID 171596018?
The InChIKey is QDILSXQYHKRBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5O.Pt/c1-27-17-18-28(47-26-46(2)37-14-5-6-15-38(37)47)22-42(27)50-29-19-20-31-34-24-35-33-12-9-11-32-30-10-3-4-13-36(30)49(44(32)33)41(35)25-40(34)48(39(31)23-29)43-16-7-8-21-45-43;/h3-21,24-25H,1-2H3;/q-2;.
What are the key properties of CID 171596018?
CID 171596018 has a molecular weight of 836.81 g/mol, XLogP of 10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171596018 is sourced from PubChem (CID 171596018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).