CID 159267154

C215H194N20Pd2Pt2 — CID 159267154

IUPAC—
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(-n5c6ccccc6c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(N5c6ccccc6C(C)(C)c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(N5c6ccccc6C(C)(C)c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(N4c5[c-]c(-n6c7ccccc7c7cccnc76)ccc5C(C)(C)c5ccccc54)[c-]c1n3-c1ncccc1C2(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C56H53N5.C53H47N5.C50H41N5.2Pd.2Pt/c2*1-52(2,3)34-30-43-49-44(31-34)56(10,11)42-21-17-29-58-51(42)61(49)48-32-35(24-26-40(48)55(43,8)9)59-45-22-14-12-18-37(45)53(4,5)39-27-25-36(33-47(39)59)60-46-23-15-13-19-38(46)54(6,7)41-20-16-28-57-50(41)60;1-50(2,3)32-28-41-47-42(29-32)53(8,9)40-19-15-27-55-49(40)58(47)46-30-33(22-24-39(46)52(41,6)7)56-44-21-13-11-18-37(44)51(4,5)38-25-23-34(31-45(38)56)57-43-20-12-10-16-35(43)36-17-14-26-54-48(36)57;1-48(2,3)30-26-36-34-22-20-31(28-43(34)55-45(36)40(27-30)50(6,7)39-17-13-25-52-47(39)55)53-42-19-11-9-16-37(42)49(4,5)38-23-21-32(29-44(38)53)54-41-18-10-8-14-33(41)35-15-12-24-51-46(35)54;;;;/h2*12-31H,1-11H3;10-29H,1-9H3;8-27H,1-7H3;;;;/q4*-2;4*+2
InChIKeyJMROWAJPIGPQNJ-UHFFFAOYSA-N
MW3661.05 g/mol
LogP54.32
Rot. Bonds8

About CID 159267154

CID 159267154 (PubChem CID 159267154) has the molecular formula C215H194N20Pd2Pt2 and a molecular weight of 3661.05 g/mol.

Molecular Properties

Compound NameCID 159267154
PubChem CID159267154
Molecular FormulaC215H194N20Pd2Pt2
Molecular Weight3661.05 g/mol
Exact Mass3657.32
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(-n5c6ccccc6c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(N5c6ccccc6C(C)(C)c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(N5c6ccccc6C(C)(C)c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(N4c5[c-]c(-n6c7ccccc7c7cccnc76)ccc5C(C)(C)c5ccccc54)[c-]c1n3-c1ncccc1C2(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C56H53N5.C53H47N5.C50H41N5.2Pd.2Pt/c2*1-52(2,3)34-30-43-49-44(31-34)56(10,11)42-21-17-29-58-51(42)61(49)48-32-35(24-26-40(48)55(43,8)9)59-45-22-14-12-18-37(45)53(4,5)39-27-25-36(33-47(39)59)60-46-23-15-13-19-38(46)54(6,7)41-20-16-28-57-50(41)60;1-50(2,3)32-28-41-47-42(29-32)53(8,9)40-19-15-27-55-49(40)58(47)46-30-33(22-24-39(46)52(41,6)7)56-44-21-13-11-18-37(44)51(4,5)38-25-23-34(31-45(38)56)57-43-20-12-10-16-35(43)36-17-14-26-54-48(36)57;1-48(2,3)30-26-36-34-22-20-31(28-43(34)55-45(36)40(27-30)50(6,7)39-17-13-25-52-47(39)55)53-42-19-11-9-16-37(42)49(4,5)38-23-21-32(29-44(38)53)54-41-18-10-8-14-33(41)35-15-12-24-51-46(35)54;;;;/h2*12-31H,1-11H3;10-29H,1-9H3;8-27H,1-7H3;;;;/q4*-2;4*+2
InChIKeyJMROWAJPIGPQNJ-UHFFFAOYSA-N
XLogP54.32
TPSA147.07 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003661.05
LogP ≤ 554.32
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 159267154?
The IUPAC name of CID 159267154 (CID 159267154) is not available.
What is the SMILES notation for CID 159267154?
The canonical SMILES for CID 159267154 is CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(-n5c6ccccc6c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(N5c6ccccc6C(C)(C)c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c(N3c4[c-]c(N5c6ccccc6C(C)(C)c6cccnc65)ccc4C(C)(C)c4ccccc43)ccc1C2(C)C.CC(C)(C)c1cc2c3c(c1)c1ccc(N4c5[c-]c(-n6c7ccccc7c7cccnc76)ccc5C(C)(C)c5ccccc54)[c-]c1n3-c1ncccc1C2(C)C.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159267154?
The InChIKey is JMROWAJPIGPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H53N5.C53H47N5.C50H41N5.2Pd.2Pt/c2*1-52(2,3)34-30-43-49-44(31-34)56(10,11)42-21-17-29-58-51(42)61(49)48-32-35(24-26-40(48)55(43,8)9)59-45-22-14-12-18-37(45)53(4,5)39-27-25-36(33-47(39)59)60-46-23-15-13-19-38(46)54(6,7)41-20-16-28-57-50(41)60;1-50(2,3)32-28-41-47-42(29-32)53(8,9)40-19-15-27-55-49(40)58(47)46-30-33(22-24-39(46)52(41,6)7)56-44-21-13-11-18-37(44)51(4,5)38-25-23-34(31-45(38)56)57-43-20-12-10-16-35(43)36-17-14-26-54-48(36)57;1-48(2,3)30-26-36-34-22-20-31(28-43(34)55-45(36)40(27-30)50(6,7)39-17-13-25-52-47(39)55)53-42-19-11-9-16-37(42)49(4,5)38-23-21-32(29-44(38)53)54-41-18-10-8-14-33(41)35-15-12-24-51-46(35)54;;;;/h2*12-31H,1-11H3;10-29H,1-9H3;8-27H,1-7H3;;;;/q4*-2;4*+2.
What are the key properties of CID 159267154?
CID 159267154 has a molecular weight of 3661.05 g/mol, XLogP of 54.32, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159267154 is sourced from PubChem (CID 159267154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).