CID 162273385

C124H77B4N17O3Pd4-6 — CID 162273385

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5ncco5)[c-]c4N23)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccn5C)[c-]c4N23)C=N1.[Pd+2].[Pd+2].[Pd].[Pd].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21.[c-]1c(-c2ncco2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3cccn3)[c-]c21
InChIInChI=1S/C32H18BN3O.C31H22BN6.C31H20BN4O.C30H17BN4O.4Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;1-35-16-15-33-31(35)21-11-13-25-23-7-3-5-9-27(23)32-28-10-6-4-8-24(28)26-14-12-22(37-19-34-36(2)20-37)18-30(26)38(32)29(25)17-21;1-34-15-16-35(20-34)22-11-13-26-24-7-3-5-9-28(24)32-27-8-4-2-6-23(27)25-12-10-21(31-33-14-17-37-31)18-29(25)36(32)30(26)19-22;1-3-8-26-22(6-1)24-12-10-20(30-32-15-17-36-30)18-28(24)35-29-19-21(34-16-5-14-33-34)11-13-25(29)23-7-2-4-9-27(23)31(26)35;;;;/h1-18H;3-16,19-20H,1-2H3;2-17,20H,1H3;1-17H;;;;/q-2;2*-3;-2;;;2*+2
InChIKeyMKBZBVLRSFPADK-UHFFFAOYSA-N
MW2322.02 g/mol
LogP20.53
Rot. Bonds8

About CID 162273385

CID 162273385 (PubChem CID 162273385) has the molecular formula C124H77B4N17O3Pd4-6 and a molecular weight of 2322.02 g/mol.

Molecular Properties

Compound NameCID 162273385
PubChem CID162273385
Molecular FormulaC124H77B4N17O3Pd4-6
Molecular Weight2322.02 g/mol
Exact Mass2319.29
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5ncco5)[c-]c4N23)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccn5C)[c-]c4N23)C=N1.[Pd+2].[Pd+2].[Pd].[Pd].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21.[c-]1c(-c2ncco2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3cccn3)[c-]c21
InChIInChI=1S/C32H18BN3O.C31H22BN6.C31H20BN4O.C30H17BN4O.4Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;1-35-16-15-33-31(35)21-11-13-25-23-7-3-5-9-27(23)32-28-10-6-4-8-24(28)26-14-12-22(37-19-34-36(2)20-37)18-30(26)38(32)29(25)17-21;1-34-15-16-35(20-34)22-11-13-26-24-7-3-5-9-28(24)32-27-8-4-2-6-23(27)25-12-10-21(31-33-14-17-37-31)18-29(25)36(32)30(26)19-22;1-3-8-26-22(6-1)24-12-10-20(30-32-15-17-36-30)18-28(24)35-29-19-21(34-16-5-14-33-34)11-13-25(29)23-7-2-4-9-27(23)31(26)35;;;;/h1-18H;3-16,19-20H,1-2H3;2-17,20H,1H3;1-17H;;;;/q-2;2*-3;-2;;;2*+2
InChIKeyMKBZBVLRSFPADK-UHFFFAOYSA-N
XLogP20.53
TPSA164.90 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002322.02
LogP ≤ 520.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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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Frequently Asked Questions

What is the IUPAC name of CID 162273385?
The IUPAC name of CID 162273385 (CID 162273385) is not available.
What is the SMILES notation for CID 162273385?
The canonical SMILES for CID 162273385 is CN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5ncco5)[c-]c4N23)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccn5C)[c-]c4N23)C=N1.[Pd+2].[Pd+2].[Pd].[Pd].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21.[c-]1c(-c2ncco2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3cccn3)[c-]c21.
What is the InChIKey of CID 162273385?
The InChIKey is MKBZBVLRSFPADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18BN3O.C31H22BN6.C31H20BN4O.C30H17BN4O.4Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;1-35-16-15-33-31(35)21-11-13-25-23-7-3-5-9-27(23)32-28-10-6-4-8-24(28)26-14-12-22(37-19-34-36(2)20-37)18-30(26)38(32)29(25)17-21;1-34-15-16-35(20-34)22-11-13-26-24-7-3-5-9-28(24)32-27-8-4-2-6-23(27)25-12-10-21(31-33-14-17-37-31)18-29(25)36(32)30(26)19-22;1-3-8-26-22(6-1)24-12-10-20(30-32-15-17-36-30)18-28(24)35-29-19-21(34-16-5-14-33-34)11-13-25(29)23-7-2-4-9-27(23)31(26)35;;;;/h1-18H;3-16,19-20H,1-2H3;2-17,20H,1H3;1-17H;;;;/q-2;2*-3;-2;;;2*+2.
What are the key properties of CID 162273385?
CID 162273385 has a molecular weight of 2322.02 g/mol, XLogP of 20.53, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162273385 is sourced from PubChem (CID 162273385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).