CID 162005241

C210H185BrN20PdPt — CID 162005241

IUPAC—
SMILESC.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2ccc(Br)cc2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccccc2N(c2ccc3c(c2)N2c4ncccc4C(C)(C)c4cccc(c42)C3(C)C)c2cc3c(cc21)C(C)(C)c1cccc2c4cccnc4n-3c12.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1cccc2c4cccnc4n-3c12.[Pd+2].[Pt+2]
InChIInChI=1S/C52H45N5.2C52H43N5.C29H25N3.C23H21BrN2.2CH4.Pd.Pt/c3*1-49(2)34-24-23-30(27-42(34)57-46-36(49)19-12-20-37(46)51(5,6)38-21-14-26-54-48(38)57)55-41-22-10-9-17-33(41)50(3,4)39-28-40-44(29-43(39)55)56-45-31(32-16-13-25-53-47(32)56)15-11-18-35(45)52(40,7)8;1-28(2)19-11-5-6-13-23(19)31-24-16-25-22(15-21(24)28)29(3,4)20-12-7-9-17-18-10-8-14-30-27(18)32(25)26(17)20;1-22(2)15-11-10-14(24)13-19(15)26-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-25-21(18)26;;;;/h9-29H,1-8H3;2*9-26,28H,1-8H3;5-16,31H,1-4H3;5-13H,1-4H3;2*1H4;;/q;2*-2;;;;;2*+2
InChIKeyJKQKNUYANSQWBM-UHFFFAOYSA-N
MW3370.33 g/mol
LogP53.47
Rot. Bonds3

About CID 162005241

CID 162005241 (PubChem CID 162005241) has the molecular formula C210H185BrN20PdPt and a molecular weight of 3370.33 g/mol.

Molecular Properties

Compound NameCID 162005241
PubChem CID162005241
Molecular FormulaC210H185BrN20PdPt
Molecular Weight3370.33 g/mol
Exact Mass3366.30
IUPAC Name—
SMILESC.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2ccc(Br)cc2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccccc2N(c2ccc3c(c2)N2c4ncccc4C(C)(C)c4cccc(c42)C3(C)C)c2cc3c(cc21)C(C)(C)c1cccc2c4cccnc4n-3c12.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1cccc2c4cccnc4n-3c12.[Pd+2].[Pt+2]
InChIInChI=1S/C52H45N5.2C52H43N5.C29H25N3.C23H21BrN2.2CH4.Pd.Pt/c3*1-49(2)34-24-23-30(27-42(34)57-46-36(49)19-12-20-37(46)51(5,6)38-21-14-26-54-48(38)57)55-41-22-10-9-17-33(41)50(3,4)39-28-40-44(29-43(39)55)56-45-31(32-16-13-25-53-47(32)56)15-11-18-35(45)52(40,7)8;1-28(2)19-11-5-6-13-23(19)31-24-16-25-22(15-21(24)28)29(3,4)20-12-7-9-17-18-10-8-14-30-27(18)32(25)26(17)20;1-22(2)15-11-10-14(24)13-19(15)26-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-25-21(18)26;;;;/h9-29H,1-8H3;2*9-26,28H,1-8H3;5-16,31H,1-4H3;5-13H,1-4H3;2*1H4;;/q;2*-2;;;;;2*+2
InChIKeyJKQKNUYANSQWBM-UHFFFAOYSA-N
XLogP53.47
TPSA157.55 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003370.33
LogP ≤ 553.47
H-Bond Donors ≤ 51
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 162005241?
The IUPAC name of CID 162005241 (CID 162005241) is not available.
What is the SMILES notation for CID 162005241?
The canonical SMILES for CID 162005241 is C.C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)-n1c2ncccc2c2cccc(c21)C3(C)C.CC1(C)c2ccc(Br)cc2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccccc2N(c2ccc3c(c2)N2c4ncccc4C(C)(C)c4cccc(c42)C3(C)C)c2cc3c(cc21)C(C)(C)c1cccc2c4cccnc4n-3c12.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1cccc2c4cccnc4n-3c12.[Pd+2].[Pt+2].
What is the InChIKey of CID 162005241?
The InChIKey is JKQKNUYANSQWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N5.2C52H43N5.C29H25N3.C23H21BrN2.2CH4.Pd.Pt/c3*1-49(2)34-24-23-30(27-42(34)57-46-36(49)19-12-20-37(46)51(5,6)38-21-14-26-54-48(38)57)55-41-22-10-9-17-33(41)50(3,4)39-28-40-44(29-43(39)55)56-45-31(32-16-13-25-53-47(32)56)15-11-18-35(45)52(40,7)8;1-28(2)19-11-5-6-13-23(19)31-24-16-25-22(15-21(24)28)29(3,4)20-12-7-9-17-18-10-8-14-30-27(18)32(25)26(17)20;1-22(2)15-11-10-14(24)13-19(15)26-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-25-21(18)26;;;;/h9-29H,1-8H3;2*9-26,28H,1-8H3;5-16,31H,1-4H3;5-13H,1-4H3;2*1H4;;/q;2*-2;;;;;2*+2.
What are the key properties of CID 162005241?
CID 162005241 has a molecular weight of 3370.33 g/mol, XLogP of 53.47, 3 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162005241 is sourced from PubChem (CID 162005241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).