CID 160590329

C208H177BrN20PdPt — CID 160590329

IUPAC—
SMILESCC1(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.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;;/q;2*-2;;;2*+2
InChIKeyANMYCQLOKHRVGH-UHFFFAOYSA-N
MW3338.25 g/mol
LogP52.20
Rot. Bonds3

About CID 160590329

CID 160590329 (PubChem CID 160590329) has the molecular formula C208H177BrN20PdPt and a molecular weight of 3338.25 g/mol.

Molecular Properties

Compound NameCID 160590329
PubChem CID160590329
Molecular FormulaC208H177BrN20PdPt
Molecular Weight3338.25 g/mol
Exact Mass3334.23
IUPAC Name—
SMILESCC1(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.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;;/q;2*-2;;;2*+2
InChIKeyANMYCQLOKHRVGH-UHFFFAOYSA-N
XLogP52.20
TPSA157.55 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003338.25
LogP ≤ 552.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze CID 160590329 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162005241
CID 162005241
CID 159011443
CID 159011443
CID 158735065
CID 158735065
CID 161065196
CID 161065196
CID 158350475
CID 158350475
CID 160838183
CID 160838183
CID 157305239
CID 157305239
CID 155773497
CID 155773497
CID 162235932
CID 162235932
CID 158564755
CID 158564755
CID 159267154
CID 159267154
2,6,6,24,24-pentamethyl-13,17,19-triazaoctacyclo[15.11.1.02,28.03,16.05,14.07,12.018,23.025,29]nonacosa-1(28),3(16),4,7,9,11,14,18(23),19,21,25(29),26-dodecaene
CID 134560769

Frequently Asked Questions

What is the IUPAC name of CID 160590329?
The IUPAC name of CID 160590329 (CID 160590329) is not available.
What is the SMILES notation for CID 160590329?
The canonical SMILES for CID 160590329 is 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 160590329?
The InChIKey is ANMYCQLOKHRVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N5.2C52H43N5.C29H25N3.C23H21BrN2.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;;/q;2*-2;;;2*+2.
What are the key properties of CID 160590329?
CID 160590329 has a molecular weight of 3338.25 g/mol, XLogP of 52.20, 3 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160590329 is sourced from PubChem (CID 160590329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).