CID 157126786

C222H208N20Pd2Pt2 — CID 157126786

IUPAC—
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3ccccc3N5c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3ccccc3N5c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3ccccc3n5-c3ccccn3)ccc1C2(C)C.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)c2cc(C(C)(C)C)cc4c2n3-c2ncccc2C4(C)C)c1.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/C57H55N5.2C56H53N5.C53H47N5.2Pd.2Pt/c1-53(2,3)34-25-27-58-50(30-34)61-46-22-16-14-19-40(46)56(9,10)43-32-42-48(33-49(43)61)60(45-21-15-13-18-39(45)55(42,7)8)36-23-24-37-38-28-35(54(4,5)6)29-44-51(38)62(47(37)31-36)52-41(57(44,11)12)20-17-26-59-52;2*1-52(2,3)34-29-42-50-43(30-34)56(10,11)39-21-18-28-58-51(39)61(50)46-31-35(25-26-38(46)55(42,8)9)59-44-22-14-12-19-36(44)53(4,5)40-32-41-48(33-47(40)59)60(49-24-16-17-27-57-49)45-23-15-13-20-37(45)54(41,6)7;1-50(2,3)32-27-40-48-41(28-32)53(8,9)38-19-16-26-55-49(38)58(48)45-29-33(23-24-37(45)52(40,6)7)56-43-21-13-11-18-36(43)51(4,5)39-30-35-34-17-10-12-20-42(34)57(44(35)31-46(39)56)47-22-14-15-25-54-47;;;;/h13-30,32H,1-12H3;2*12-30,32H,1-11H3;10-28,30H,1-9H3;;;;/q4*-2;4*+2
InChIKeyXKDLKDAIWHTSMQ-UHFFFAOYSA-N
MW3759.24 g/mol
LogP56.63
Rot. Bonds8

About CID 157126786

CID 157126786 (PubChem CID 157126786) has the molecular formula C222H208N20Pd2Pt2 and a molecular weight of 3759.24 g/mol.

Molecular Properties

Compound NameCID 157126786
PubChem CID157126786
Molecular FormulaC222H208N20Pd2Pt2
Molecular Weight3759.24 g/mol
Exact Mass3755.43
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3ccccc3N5c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3ccccc3N5c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3ccccc3n5-c3ccccn3)ccc1C2(C)C.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)c2cc(C(C)(C)C)cc4c2n3-c2ncccc2C4(C)C)c1.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/C57H55N5.2C56H53N5.C53H47N5.2Pd.2Pt/c1-53(2,3)34-25-27-58-50(30-34)61-46-22-16-14-19-40(46)56(9,10)43-32-42-48(33-49(43)61)60(45-21-15-13-18-39(45)55(42,7)8)36-23-24-37-38-28-35(54(4,5)6)29-44-51(38)62(47(37)31-36)52-41(57(44,11)12)20-17-26-59-52;2*1-52(2,3)34-29-42-50-43(30-34)56(10,11)39-21-18-28-58-51(39)61(50)46-31-35(25-26-38(46)55(42,8)9)59-44-22-14-12-19-36(44)53(4,5)40-32-41-48(33-47(40)59)60(49-24-16-17-27-57-49)45-23-15-13-20-37(45)54(41,6)7;1-50(2,3)32-27-40-48-41(28-32)53(8,9)38-19-16-26-55-49(38)58(48)45-29-33(23-24-37(45)52(40,6)7)56-43-21-13-11-18-36(43)51(4,5)39-30-35-34-17-10-12-20-42(34)57(44(35)31-46(39)56)47-22-14-15-25-54-47;;;;/h13-30,32H,1-12H3;2*12-30,32H,1-11H3;10-28,30H,1-9H3;;;;/q4*-2;4*+2
InChIKeyXKDLKDAIWHTSMQ-UHFFFAOYSA-N
XLogP56.63
TPSA145.38 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003759.24
LogP ≤ 556.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 157126786?
The IUPAC name of CID 157126786 (CID 157126786) is not available.
What is the SMILES notation for CID 157126786?
The canonical SMILES for CID 157126786 is CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3ccccc3N5c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3ccccc3N5c3ccccn3)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3ccccc3n5-c3ccccn3)ccc1C2(C)C.CC(C)(C)c1ccnc(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c3c(cc2)c2cc(C(C)(C)C)cc4c2n3-c2ncccc2C4(C)C)c1.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157126786?
The InChIKey is XKDLKDAIWHTSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55N5.2C56H53N5.C53H47N5.2Pd.2Pt/c1-53(2,3)34-25-27-58-50(30-34)61-46-22-16-14-19-40(46)56(9,10)43-32-42-48(33-49(43)61)60(45-21-15-13-18-39(45)55(42,7)8)36-23-24-37-38-28-35(54(4,5)6)29-44-51(38)62(47(37)31-36)52-41(57(44,11)12)20-17-26-59-52;2*1-52(2,3)34-29-42-50-43(30-34)56(10,11)39-21-18-28-58-51(39)61(50)46-31-35(25-26-38(46)55(42,8)9)59-44-22-14-12-19-36(44)53(4,5)40-32-41-48(33-47(40)59)60(49-24-16-17-27-57-49)45-23-15-13-20-37(45)54(41,6)7;1-50(2,3)32-27-40-48-41(28-32)53(8,9)38-19-16-26-55-49(38)58(48)45-29-33(23-24-37(45)52(40,6)7)56-43-21-13-11-18-36(43)51(4,5)39-30-35-34-17-10-12-20-42(34)57(44(35)31-46(39)56)47-22-14-15-25-54-47;;;;/h13-30,32H,1-12H3;2*12-30,32H,1-11H3;10-28,30H,1-9H3;;;;/q4*-2;4*+2.
What are the key properties of CID 157126786?
CID 157126786 has a molecular weight of 3759.24 g/mol, XLogP of 56.63, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157126786 is sourced from PubChem (CID 157126786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).