CID 162273528

C139H96B4N20Pd4-14 — CID 162273528

IUPAC—
SMILESCc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(C)[CH-]4)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc32)n1.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1B1c3[c-]c(-n4[c-]ncc4)ccc3-c3ccccc3N1c1ccccc1-2.[c-]1c2ccc3c1B1c4[c-]c(ccc4-c4ccccc4N1c1ccccc1-3)N1C=CN([CH-]1)CCN1C=CN2[CH-]1
InChIInChI=1S/C38H27BN5.C36H22BN5.C33H25BN5.C32H22BN5.4Pd/c1-26-22-27(2)44(40-26)30-17-19-32-34-13-7-9-15-38(34)43-37-14-8-6-12-33(37)31-18-16-29(23-35(31)39(43)36(32)24-30)42-21-20-41(25-42)28-10-4-3-5-11-28;1-2-8-26(9-3-1)40-20-21-41(25-40)28-15-17-30-32-11-5-7-13-36(32)42-35-12-6-4-10-31(35)29-16-14-27(39-19-18-38-24-39)22-33(29)37(42)34(30)23-28;1-22-18-23(2)39(35-22)25-13-15-27-29-9-5-7-11-33(29)38-32-10-6-4-8-28(32)26-14-12-24(37-17-16-36(3)21-37)19-30(26)34(38)31(27)20-25;1-3-7-31-27(5-1)25-11-9-23-19-29(25)33-30-20-24(10-12-26(30)28-6-2-4-8-32(28)38(31)33)37-18-16-35(22-37)14-13-34-15-17-36(23)21-34;;;;/h3-22,25H,1-2H3;1-21,25H;4-18,21H,1-3H3;1-12,15-18,21-22H,13-14H2;;;;/q-3;-4;-3;-4;;;;
InChIKeyHCIQCAPHTRZABJ-UHFFFAOYSA-N
MW2515.36 g/mol
LogP22.96
Rot. Bonds8

About CID 162273528

CID 162273528 (PubChem CID 162273528) has the molecular formula C139H96B4N20Pd4-14 and a molecular weight of 2515.36 g/mol.

Molecular Properties

Compound NameCID 162273528
PubChem CID162273528
Molecular FormulaC139H96B4N20Pd4-14
Molecular Weight2515.36 g/mol
Exact Mass2512.47
IUPAC Name—
SMILESCc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(C)[CH-]4)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc32)n1.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1B1c3[c-]c(-n4[c-]ncc4)ccc3-c3ccccc3N1c1ccccc1-2.[c-]1c2ccc3c1B1c4[c-]c(ccc4-c4ccccc4N1c1ccccc1-3)N1C=CN([CH-]1)CCN1C=CN2[CH-]1
InChIInChI=1S/C38H27BN5.C36H22BN5.C33H25BN5.C32H22BN5.4Pd/c1-26-22-27(2)44(40-26)30-17-19-32-34-13-7-9-15-38(34)43-37-14-8-6-12-33(37)31-18-16-29(23-35(31)39(43)36(32)24-30)42-21-20-41(25-42)28-10-4-3-5-11-28;1-2-8-26(9-3-1)40-20-21-41(25-40)28-15-17-30-32-11-5-7-13-36(32)42-35-12-6-4-10-31(35)29-16-14-27(39-19-18-38-24-39)22-33(29)37(42)34(30)23-28;1-22-18-23(2)39(35-22)25-13-15-27-29-9-5-7-11-33(29)38-32-10-6-4-8-28(32)26-14-12-24(37-17-16-36(3)21-37)19-30(26)34(38)31(27)20-25;1-3-7-31-27(5-1)25-11-9-23-19-29(25)33-30-20-24(10-12-26(30)28-6-2-4-8-32(28)38(31)33)37-18-16-35(22-37)14-13-34-15-17-36(23)21-34;;;;/h3-22,25H,1-2H3;1-21,25H;4-18,21H,1-3H3;1-12,15-18,21-22H,13-14H2;;;;/q-3;-4;-3;-4;;;;
InChIKeyHCIQCAPHTRZABJ-UHFFFAOYSA-N
XLogP22.96
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002515.36
LogP ≤ 522.96
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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CID 153495304
CID 153495595
CID 153495595
CID 153495280
CID 153495280
CID 162274924
CID 162274924
CID 162293438
CID 162293438
CID 153495264
CID 153495264
CID 162274928
CID 162274928
CID 153495535
CID 153495535
CID 162273396
CID 162273396
CID 153495432
CID 153495432

Frequently Asked Questions

What is the IUPAC name of CID 162273528?
The IUPAC name of CID 162273528 (CID 162273528) is not available.
What is the SMILES notation for CID 162273528?
The canonical SMILES for CID 162273528 is Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(C)[CH-]4)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc32)n1.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1B1c3[c-]c(-n4[c-]ncc4)ccc3-c3ccccc3N1c1ccccc1-2.[c-]1c2ccc3c1B1c4[c-]c(ccc4-c4ccccc4N1c1ccccc1-3)N1C=CN([CH-]1)CCN1C=CN2[CH-]1.
What is the InChIKey of CID 162273528?
The InChIKey is HCIQCAPHTRZABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27BN5.C36H22BN5.C33H25BN5.C32H22BN5.4Pd/c1-26-22-27(2)44(40-26)30-17-19-32-34-13-7-9-15-38(34)43-37-14-8-6-12-33(37)31-18-16-29(23-35(31)39(43)36(32)24-30)42-21-20-41(25-42)28-10-4-3-5-11-28;1-2-8-26(9-3-1)40-20-21-41(25-40)28-15-17-30-32-11-5-7-13-36(32)42-35-12-6-4-10-31(35)29-16-14-27(39-19-18-38-24-39)22-33(29)37(42)34(30)23-28;1-22-18-23(2)39(35-22)25-13-15-27-29-9-5-7-11-33(29)38-32-10-6-4-8-28(32)26-14-12-24(37-17-16-36(3)21-37)19-30(26)34(38)31(27)20-25;1-3-7-31-27(5-1)25-11-9-23-19-29(25)33-30-20-24(10-12-26(30)28-6-2-4-8-32(28)38(31)33)37-18-16-35(22-37)14-13-34-15-17-36(23)21-34;;;;/h3-22,25H,1-2H3;1-21,25H;4-18,21H,1-3H3;1-12,15-18,21-22H,13-14H2;;;;/q-3;-4;-3;-4;;;;.
What are the key properties of CID 162273528?
CID 162273528 has a molecular weight of 2515.36 g/mol, XLogP of 22.96, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162273528 is sourced from PubChem (CID 162273528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).