CID 157154465

C168H104N12O2P3Pd4S+3 — CID 157154465

IUPAC—
SMILES[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c(-c2cccc3cccnc23)cccc1-n1c2[c-]c3c(ccc4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c34)cc2c2ccccc21.[c-]1c(-c2ccccn2)ccc2cccc(-c3[c-]c4c5c(ccc4o3)-c3ccccc3C5[PH+](c3ccccc3)c3ccccc3)c12.[c-]1c(-c2ccccn2)ccc2occ(-n3c4[c-]c5c(cc4c4ccccc43)sc3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c53)c12.[c-]1c(-n2ccc3cccnc32)cccc1-n1c2[c-]c(-n3ncc4ccccc43)ccc2c2ccccc21
InChIInChI=1S/C49H30N3P.C45H26N3OPS.C42H26NOP.C32H19N5.4Pd/c1-3-18-37(19-4-1)53(38-20-5-2-6-21-38)52-46-26-10-8-22-40(46)42-28-27-35-31-44-41-23-7-9-25-45(41)51(47(44)32-43(35)49(42)52)36-17-11-15-34(30-36)39-24-12-14-33-16-13-29-50-48(33)39;1-3-13-30(14-4-1)50(31-15-5-2-6-16-31)48-39-21-10-8-18-33(39)45-44(48)36-26-40-34(27-43(36)51-45)32-17-7-9-20-38(32)47(40)41-28-49-42-23-22-29(25-35(41)42)37-19-11-12-24-46-37;1-3-13-30(14-4-1)45(31-15-5-2-6-16-31)42-35-18-8-7-17-32(35)34-23-24-39-37(41(34)42)27-40(44-39)33-19-11-12-28-21-22-29(26-36(28)33)38-20-9-10-25-43-38;1-3-12-29-23(7-1)21-34-37(29)26-14-15-28-27-11-2-4-13-30(27)36(31(28)20-26)25-10-5-9-24(19-25)35-18-16-22-8-6-17-33-32(22)35;;;;/h1-29,31H;1-24,27-28H;1-25,42H;1-18,21H;;;;/q4*-2;4*+2/p+3
InChIKeyXTWNBJWIVCPOGU-UHFFFAOYSA-Q
MW2873.43 g/mol
LogP39.53
Rot. Bonds18

About CID 157154465

CID 157154465 (PubChem CID 157154465) has the molecular formula C168H104N12O2P3Pd4S+3 and a molecular weight of 2873.43 g/mol.

Molecular Properties

Compound NameCID 157154465
PubChem CID157154465
Molecular FormulaC168H104N12O2P3Pd4S+3
Molecular Weight2873.43 g/mol
Exact Mass2869.35
IUPAC Name—
SMILES[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c(-c2cccc3cccnc23)cccc1-n1c2[c-]c3c(ccc4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c34)cc2c2ccccc21.[c-]1c(-c2ccccn2)ccc2cccc(-c3[c-]c4c5c(ccc4o3)-c3ccccc3C5[PH+](c3ccccc3)c3ccccc3)c12.[c-]1c(-c2ccccn2)ccc2occ(-n3c4[c-]c5c(cc4c4ccccc43)sc3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c53)c12.[c-]1c(-n2ccc3cccnc32)cccc1-n1c2[c-]c(-n3ncc4ccccc43)ccc2c2ccccc21
InChIInChI=1S/C49H30N3P.C45H26N3OPS.C42H26NOP.C32H19N5.4Pd/c1-3-18-37(19-4-1)53(38-20-5-2-6-21-38)52-46-26-10-8-22-40(46)42-28-27-35-31-44-41-23-7-9-25-45(41)51(47(44)32-43(35)49(42)52)36-17-11-15-34(30-36)39-24-12-14-33-16-13-29-50-48(33)39;1-3-13-30(14-4-1)50(31-15-5-2-6-16-31)48-39-21-10-8-18-33(39)45-44(48)36-26-40-34(27-43(36)51-45)32-17-7-9-20-38(32)47(40)41-28-49-42-23-22-29(25-35(41)42)37-19-11-12-24-46-37;1-3-13-30(14-4-1)45(31-15-5-2-6-16-31)42-35-18-8-7-17-32(35)34-23-24-39-37(41(34)42)27-40(44-39)33-19-11-12-28-21-22-29(26-36(28)33)38-20-9-10-25-43-38;1-3-12-29-23(7-1)21-34-37(29)26-14-15-28-27-11-2-4-13-30(27)36(31(28)20-26)25-10-5-9-24(19-25)35-18-16-22-8-6-17-33-32(22)35;;;;/h1-29,31H;1-24,27-28H;1-25,42H;1-18,21H;;;;/q4*-2;4*+2/p+3
InChIKeyXTWNBJWIVCPOGU-UHFFFAOYSA-Q
XLogP39.53
TPSA125.24 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002873.43
LogP ≤ 539.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157154465?
The IUPAC name of CID 157154465 (CID 157154465) is not available.
What is the SMILES notation for CID 157154465?
The canonical SMILES for CID 157154465 is [Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c(-c2cccc3cccnc23)cccc1-n1c2[c-]c3c(ccc4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c34)cc2c2ccccc21.[c-]1c(-c2ccccn2)ccc2cccc(-c3[c-]c4c5c(ccc4o3)-c3ccccc3C5[PH+](c3ccccc3)c3ccccc3)c12.[c-]1c(-c2ccccn2)ccc2occ(-n3c4[c-]c5c(cc4c4ccccc43)sc3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c53)c12.[c-]1c(-n2ccc3cccnc32)cccc1-n1c2[c-]c(-n3ncc4ccccc43)ccc2c2ccccc21.
What is the InChIKey of CID 157154465?
The InChIKey is XTWNBJWIVCPOGU-UHFFFAOYSA-Q. The full InChI is InChI=1S/C49H30N3P.C45H26N3OPS.C42H26NOP.C32H19N5.4Pd/c1-3-18-37(19-4-1)53(38-20-5-2-6-21-38)52-46-26-10-8-22-40(46)42-28-27-35-31-44-41-23-7-9-25-45(41)51(47(44)32-43(35)49(42)52)36-17-11-15-34(30-36)39-24-12-14-33-16-13-29-50-48(33)39;1-3-13-30(14-4-1)50(31-15-5-2-6-16-31)48-39-21-10-8-18-33(39)45-44(48)36-26-40-34(27-43(36)51-45)32-17-7-9-20-38(32)47(40)41-28-49-42-23-22-29(25-35(41)42)37-19-11-12-24-46-37;1-3-13-30(14-4-1)45(31-15-5-2-6-16-31)42-35-18-8-7-17-32(35)34-23-24-39-37(41(34)42)27-40(44-39)33-19-11-12-28-21-22-29(26-36(28)33)38-20-9-10-25-43-38;1-3-12-29-23(7-1)21-34-37(29)26-14-15-28-27-11-2-4-13-30(27)36(31(28)20-26)25-10-5-9-24(19-25)35-18-16-22-8-6-17-33-32(22)35;;;;/h1-29,31H;1-24,27-28H;1-25,42H;1-18,21H;;;;/q4*-2;4*+2/p+3.
What are the key properties of CID 157154465?
CID 157154465 has a molecular weight of 2873.43 g/mol, XLogP of 39.53, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157154465 is sourced from PubChem (CID 157154465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).