CID 162235932

C206H184N20Pd2Pt2 — CID 162235932

IUPAC—
SMILESC.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)C(C)(C)c2cccc4c2N3c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)C(C)(C)c2cccc4c2N3c2ncccc2C4(C)C)c2ccccc21.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C52H45N5.2C49H39N5.4CH4.2Pd.2Pt/c2*1-49(2)35-26-25-32(29-43(35)57-47-36(49)19-15-20-37(47)52(7,8)38-21-16-28-54-48(38)57)55-41-22-11-9-17-33(41)50(3,4)39-30-40-45(31-44(39)55)56(46-24-13-14-27-53-46)42-23-12-10-18-34(42)51(40,5)6;2*1-47(2)34-24-23-30(27-42(34)54-45-35(47)17-13-18-36(45)49(5,6)37-19-14-26-51-46(37)54)52-40-21-10-8-16-33(40)48(3,4)38-28-32-31-15-7-9-20-39(31)53(41(32)29-43(38)52)44-22-11-12-25-50-44;;;;;;;;/h2*9-28,30H,1-8H3;2*7-26,28H,1-6H3;4*1H4;;;;/q4*-2;;;;;4*+2
InChIKeyVJXKWEWMDRVQTH-UHFFFAOYSA-N
MW3542.87 g/mol
LogP52.68
Rot. Bonds8

About CID 162235932

CID 162235932 (PubChem CID 162235932) has the molecular formula C206H184N20Pd2Pt2 and a molecular weight of 3542.87 g/mol.

Molecular Properties

Compound NameCID 162235932
PubChem CID162235932
Molecular FormulaC206H184N20Pd2Pt2
Molecular Weight3542.87 g/mol
Exact Mass3539.24
IUPAC Name—
SMILESC.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)C(C)(C)c2cccc4c2N3c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)C(C)(C)c2cccc4c2N3c2ncccc2C4(C)C)c2ccccc21.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C52H45N5.2C49H39N5.4CH4.2Pd.2Pt/c2*1-49(2)35-26-25-32(29-43(35)57-47-36(49)19-15-20-37(47)52(7,8)38-21-16-28-54-48(38)57)55-41-22-11-9-17-33(41)50(3,4)39-30-40-45(31-44(39)55)56(46-24-13-14-27-53-46)42-23-12-10-18-34(42)51(40,5)6;2*1-47(2)34-24-23-30(27-42(34)54-45-35(47)17-13-18-36(45)49(5,6)37-19-14-26-51-46(37)54)52-40-21-10-8-16-33(40)48(3,4)38-28-32-31-15-7-9-20-39(31)53(41(32)29-43(38)52)44-22-11-12-25-50-44;;;;;;;;/h2*9-28,30H,1-8H3;2*7-26,28H,1-6H3;4*1H4;;;;/q4*-2;;;;;4*+2
InChIKeyVJXKWEWMDRVQTH-UHFFFAOYSA-N
XLogP52.68
TPSA145.38 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003542.87
LogP ≤ 552.68
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 162235932?
The IUPAC name of CID 162235932 (CID 162235932) is not available.
What is the SMILES notation for CID 162235932?
The canonical SMILES for CID 162235932 is C.C.C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)C(C)(C)c2cccc4c2N3c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)C(C)(C)c2cccc4c2N3c2ncccc2C4(C)C)c2ccccc21.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 162235932?
The InChIKey is VJXKWEWMDRVQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H45N5.2C49H39N5.4CH4.2Pd.2Pt/c2*1-49(2)35-26-25-32(29-43(35)57-47-36(49)19-15-20-37(47)52(7,8)38-21-16-28-54-48(38)57)55-41-22-11-9-17-33(41)50(3,4)39-30-40-45(31-44(39)55)56(46-24-13-14-27-53-46)42-23-12-10-18-34(42)51(40,5)6;2*1-47(2)34-24-23-30(27-42(34)54-45-35(47)17-13-18-36(45)49(5,6)37-19-14-26-51-46(37)54)52-40-21-10-8-16-33(40)48(3,4)38-28-32-31-15-7-9-20-39(31)53(41(32)29-43(38)52)44-22-11-12-25-50-44;;;;;;;;/h2*9-28,30H,1-8H3;2*7-26,28H,1-6H3;4*1H4;;;;/q4*-2;;;;;4*+2.
What are the key properties of CID 162235932?
CID 162235932 has a molecular weight of 3542.87 g/mol, XLogP of 52.68, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162235932 is sourced from PubChem (CID 162235932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).