CID 162274928

C152H101B4N19Pd4-12 — CID 162274928

IUPAC—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-c4ccccn4)ccc3-c3ccccc32)c2ccccc21.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-n4cccn4)ccc3-c3ccccc32)c2ccccc21.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4CN(C)c5ccccc54)ccc3-c3ccccc32)c2ccccc21.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1B1c3[c-]c(-n4cccn4)ccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C40H29BN5.C40H25BN5.C37H24BN4.C35H23BN5.4Pd/c1-42-25-44(39-17-9-7-15-37(39)42)27-19-21-29-31-11-3-5-13-35(31)46-36-14-6-4-12-32(36)30-22-20-28(24-34(30)41(46)33(29)23-27)45-26-43(2)38-16-8-10-18-40(38)45;1-2-11-28(12-3-1)43-27-44(40-18-9-8-17-39(40)43)29-19-21-31-33-13-4-6-15-37(33)46-38-16-7-5-14-34(38)32-22-20-30(45-24-10-23-42-45)26-36(32)41(46)35(31)25-29;1-40-24-41(37-16-7-6-15-36(37)40)26-18-20-28-30-11-3-5-14-35(30)42-34-13-4-2-10-29(34)27-19-17-25(33-12-8-9-21-39-33)22-31(27)38(42)32(28)23-26;1-38-23-39(35-14-7-6-13-34(35)38)24-15-17-26-28-9-2-4-11-32(28)41-33-12-5-3-10-29(33)27-18-16-25(40-20-8-19-37-40)22-31(27)36(41)30(26)21-24;;;;/h3-22,25H,26H2,1-2H3;1-24,27H;2-21,24H,1H3;2-20,23H,1H3;;;;/q4*-3;;;;
InChIKeyGDMASMQEASFIID-UHFFFAOYSA-N
MW2662.54 g/mol
LogP28.27
Rot. Bonds9

About CID 162274928

CID 162274928 (PubChem CID 162274928) has the molecular formula C152H101B4N19Pd4-12 and a molecular weight of 2662.54 g/mol.

Molecular Properties

Compound NameCID 162274928
PubChem CID162274928
Molecular FormulaC152H101B4N19Pd4-12
Molecular Weight2662.54 g/mol
Exact Mass2659.51
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-c4ccccn4)ccc3-c3ccccc32)c2ccccc21.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-n4cccn4)ccc3-c3ccccc32)c2ccccc21.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4CN(C)c5ccccc54)ccc3-c3ccccc32)c2ccccc21.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1B1c3[c-]c(-n4cccn4)ccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C40H29BN5.C40H25BN5.C37H24BN4.C35H23BN5.4Pd/c1-42-25-44(39-17-9-7-15-37(39)42)27-19-21-29-31-11-3-5-13-35(31)46-36-14-6-4-12-32(36)30-22-20-28(24-34(30)41(46)33(29)23-27)45-26-43(2)38-16-8-10-18-40(38)45;1-2-11-28(12-3-1)43-27-44(40-18-9-8-17-39(40)43)29-19-21-31-33-13-4-6-15-37(33)46-38-16-7-5-14-34(38)32-22-20-30(45-24-10-23-42-45)26-36(32)41(46)35(31)25-29;1-40-24-41(37-16-7-6-15-36(37)40)26-18-20-28-30-11-3-5-14-35(30)42-34-13-4-2-10-29(34)27-19-17-25(33-12-8-9-21-39-33)22-31(27)38(42)32(28)23-26;1-38-23-39(35-14-7-6-13-34(35)38)24-15-17-26-28-9-2-4-11-32(28)41-33-12-5-3-10-29(33)27-18-16-25(40-20-8-19-37-40)22-31(27)36(41)30(26)21-24;;;;/h3-22,25H,26H2,1-2H3;1-24,27H;2-21,24H,1H3;2-20,23H,1H3;;;;/q4*-3;;;;
InChIKeyGDMASMQEASFIID-UHFFFAOYSA-N
XLogP28.27
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002662.54
LogP ≤ 528.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 162274928?
The IUPAC name of CID 162274928 (CID 162274928) is not available.
What is the SMILES notation for CID 162274928?
The canonical SMILES for CID 162274928 is CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-c4ccccn4)ccc3-c3ccccc32)c2ccccc21.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-n4cccn4)ccc3-c3ccccc32)c2ccccc21.CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4CN(C)c5ccccc54)ccc3-c3ccccc32)c2ccccc21.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1B1c3[c-]c(-n4cccn4)ccc3-c3ccccc3N1c1ccccc1-2.
What is the InChIKey of CID 162274928?
The InChIKey is GDMASMQEASFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29BN5.C40H25BN5.C37H24BN4.C35H23BN5.4Pd/c1-42-25-44(39-17-9-7-15-37(39)42)27-19-21-29-31-11-3-5-13-35(31)46-36-14-6-4-12-32(36)30-22-20-28(24-34(30)41(46)33(29)23-27)45-26-43(2)38-16-8-10-18-40(38)45;1-2-11-28(12-3-1)43-27-44(40-18-9-8-17-39(40)43)29-19-21-31-33-13-4-6-15-37(33)46-38-16-7-5-14-34(38)32-22-20-30(45-24-10-23-42-45)26-36(32)41(46)35(31)25-29;1-40-24-41(37-16-7-6-15-36(37)40)26-18-20-28-30-11-3-5-14-35(30)42-34-13-4-2-10-29(34)27-19-17-25(33-12-8-9-21-39-33)22-31(27)38(42)32(28)23-26;1-38-23-39(35-14-7-6-13-34(35)38)24-15-17-26-28-9-2-4-11-32(28)41-33-12-5-3-10-29(33)27-18-16-25(40-20-8-19-37-40)22-31(27)36(41)30(26)21-24;;;;/h3-22,25H,26H2,1-2H3;1-24,27H;2-21,24H,1H3;2-20,23H,1H3;;;;/q4*-3;;;;.
What are the key properties of CID 162274928?
CID 162274928 has a molecular weight of 2662.54 g/mol, XLogP of 28.27, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162274928 is sourced from PubChem (CID 162274928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).