CID 169292618

C40H22B2N12O4Pt2-6 — CID 169292618

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(nc2)Oc2c4c5c(c6c2B3c2[c-]c(-n3cccn3)cnc2O6)Oc2ncc(-n3cccn3)[c-]c2B5c2[c-]c(N3C=CN(C)[CH-]3)cnc2O4)[CH-]1.[Pt].[Pt]
InChIInChI=1S/C40H22B2N12O4.2Pt/c1-49-9-11-51(21-49)23-13-27-37(43-17-23)55-33-31-35(57-39-29(41(27)31)15-25(19-45-39)53-7-3-5-47-53)36-32-34(33)56-38-28(14-24(18-44-38)52-12-10-50(2)22-52)42(32)30-16-26(20-46-40(30)58-36)54-8-4-6-48-54;;/h3-12,17-22H,1-2H3;;/q-6;;
InChIKeyLUBFWMATRMCLSE-UHFFFAOYSA-N
MW1146.48 g/mol
LogP0.97
Rot. Bonds4

About CID 169292618

CID 169292618 (PubChem CID 169292618) has the molecular formula C40H22B2N12O4Pt2-6 and a molecular weight of 1146.48 g/mol.

Molecular Properties

Compound NameCID 169292618
PubChem CID169292618
Molecular FormulaC40H22B2N12O4Pt2-6
Molecular Weight1146.48 g/mol
Exact Mass1146.14
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(nc2)Oc2c4c5c(c6c2B3c2[c-]c(-n3cccn3)cnc2O6)Oc2ncc(-n3cccn3)[c-]c2B5c2[c-]c(N3C=CN(C)[CH-]3)cnc2O4)[CH-]1.[Pt].[Pt]
InChIInChI=1S/C40H22B2N12O4.2Pt/c1-49-9-11-51(21-49)23-13-27-37(43-17-23)55-33-31-35(57-39-29(41(27)31)15-25(19-45-39)53-7-3-5-47-53)36-32-34(33)56-38-28(14-24(18-44-38)52-12-10-50(2)22-52)42(32)30-16-26(20-46-40(30)58-36)54-8-4-6-48-54;;/h3-12,17-22H,1-2H3;;/q-6;;
InChIKeyLUBFWMATRMCLSE-UHFFFAOYSA-N
XLogP0.97
TPSA137.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.48
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169292618?
The IUPAC name of CID 169292618 (CID 169292618) is not available.
What is the SMILES notation for CID 169292618?
The canonical SMILES for CID 169292618 is CN1C=CN(c2[c-]c3c(nc2)Oc2c4c5c(c6c2B3c2[c-]c(-n3cccn3)cnc2O6)Oc2ncc(-n3cccn3)[c-]c2B5c2[c-]c(N3C=CN(C)[CH-]3)cnc2O4)[CH-]1.[Pt].[Pt].
What is the InChIKey of CID 169292618?
The InChIKey is LUBFWMATRMCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22B2N12O4.2Pt/c1-49-9-11-51(21-49)23-13-27-37(43-17-23)55-33-31-35(57-39-29(41(27)31)15-25(19-45-39)53-7-3-5-47-53)36-32-34(33)56-38-28(14-24(18-44-38)52-12-10-50(2)22-52)42(32)30-16-26(20-46-40(30)58-36)54-8-4-6-48-54;;/h3-12,17-22H,1-2H3;;/q-6;;.
What are the key properties of CID 169292618?
CID 169292618 has a molecular weight of 1146.48 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169292618 is sourced from PubChem (CID 169292618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).