CID 157216232

C155H113Br2N15O10PdPt — CID 157216232

IUPAC—
SMILESBrc1cccc(Oc2ccccn2)c1.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(Oc5ccccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(Oc5ccccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(O)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(Oc5ccccn5)c4)ccc3c3cccc1c32.Oc1cccc(Oc2ccccn2)c1.[Pd+2].[Pt+2]
InChIInChI=1S/C31H23N3O2.2C31H21N3O2.C20H15BrN2.C20H16N2O.C11H8BrNO.C11H9NO2.Pd.Pt/c3*1-31(2)25-11-6-10-24-23-15-14-22(19-27(23)34(29(24)25)30-26(31)12-7-17-33-30)35-20-8-5-9-21(18-20)36-28-13-3-4-16-32-28;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;1-20(2)15-6-3-5-14-13-9-8-12(23)11-17(13)22(18(14)15)19-16(20)7-4-10-21-19;12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11;13-9-4-3-5-10(8-9)14-11-6-1-2-7-12-11;;/h3-19H,1-2H3;2*3-17H,1-2H3;3-11H,1-2H3;3-11,23H,1-2H3;1-8H;1-8,13H;;/q;2*-2;;;;;2*+2
InChIKeySRBQJEZGDISFPC-UHFFFAOYSA-N
MW2807.01 g/mol
LogP38.91
Rot. Bonds16

About CID 157216232

CID 157216232 (PubChem CID 157216232) has the molecular formula C155H113Br2N15O10PdPt and a molecular weight of 2807.01 g/mol.

Molecular Properties

Compound NameCID 157216232
PubChem CID157216232
Molecular FormulaC155H113Br2N15O10PdPt
Molecular Weight2807.01 g/mol
Exact Mass2802.58
IUPAC Name—
SMILESBrc1cccc(Oc2ccccn2)c1.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(Oc5ccccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(Oc5ccccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(O)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(Oc5ccccn5)c4)ccc3c3cccc1c32.Oc1cccc(Oc2ccccn2)c1.[Pd+2].[Pt+2]
InChIInChI=1S/C31H23N3O2.2C31H21N3O2.C20H15BrN2.C20H16N2O.C11H8BrNO.C11H9NO2.Pd.Pt/c3*1-31(2)25-11-6-10-24-23-15-14-22(19-27(23)34(29(24)25)30-26(31)12-7-17-33-30)35-20-8-5-9-21(18-20)36-28-13-3-4-16-32-28;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;1-20(2)15-6-3-5-14-13-9-8-12(23)11-17(13)22(18(14)15)19-16(20)7-4-10-21-19;12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11;13-9-4-3-5-10(8-9)14-11-6-1-2-7-12-11;;/h3-19H,1-2H3;2*3-17H,1-2H3;3-11H,1-2H3;3-11,23H,1-2H3;1-8H;1-8,13H;;/q;2*-2;;;;;2*+2
InChIKeySRBQJEZGDISFPC-UHFFFAOYSA-N
XLogP38.91
TPSA267.85 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002807.01
LogP ≤ 538.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157216232?
The IUPAC name of CID 157216232 (CID 157216232) is not available.
What is the SMILES notation for CID 157216232?
The canonical SMILES for CID 157216232 is Brc1cccc(Oc2ccccn2)c1.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(Oc5ccccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(Oc5ccccn5)ccc4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(O)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4cccc(Oc5ccccn5)c4)ccc3c3cccc1c32.Oc1cccc(Oc2ccccn2)c1.[Pd+2].[Pt+2].
What is the InChIKey of CID 157216232?
The InChIKey is SRBQJEZGDISFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2.2C31H21N3O2.C20H15BrN2.C20H16N2O.C11H8BrNO.C11H9NO2.Pd.Pt/c3*1-31(2)25-11-6-10-24-23-15-14-22(19-27(23)34(29(24)25)30-26(31)12-7-17-33-30)35-20-8-5-9-21(18-20)36-28-13-3-4-16-32-28;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;1-20(2)15-6-3-5-14-13-9-8-12(23)11-17(13)22(18(14)15)19-16(20)7-4-10-21-19;12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11;13-9-4-3-5-10(8-9)14-11-6-1-2-7-12-11;;/h3-19H,1-2H3;2*3-17H,1-2H3;3-11H,1-2H3;3-11,23H,1-2H3;1-8H;1-8,13H;;/q;2*-2;;;;;2*+2.
What are the key properties of CID 157216232?
CID 157216232 has a molecular weight of 2807.01 g/mol, XLogP of 38.91, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157216232 is sourced from PubChem (CID 157216232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).