CID 159788203

C110H78Ge4Ir6N12S4-6 — CID 159788203

IUPAC—
SMILESC[Ge]1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.C[Ge]1(C)c2ccc[c-]c2N2c3ncccc3[Ge](C)(C)c3cccc1c32.C[Ge]1(C)c2cccnc2-n2c3[c-]cccc3c3cccc1c32.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)S2.[c-]1cccc2c1N1c3ncccc3Sc3cccc(c31)S2.[c-]1cccc2c3cccc4c3n(c12)-c1ncccc1S4
InChIInChI=1S/C21H21Ge2N2.2C19H15GeN2.C17H9N2S2.2C17H9N2S.6Ir/c1-22(2)15-9-5-6-13-19(15)25-20-16(22)10-7-11-17(20)23(3,4)18-12-8-14-24-21(18)25;1-20(2)15-9-3-4-11-17(15)22-18-13(7-5-10-16(18)20)14-8-6-12-21-19(14)22;1-20(2)15-9-5-8-14-13-7-3-4-11-17(13)22(18(14)15)19-16(20)10-6-12-21-19;1-2-6-12-11(5-1)19-16-13(20-12)7-3-8-14(16)21-15-9-4-10-18-17(15)19;1-2-8-14-13(7-1)19-16-11(5-3-9-15(16)20-14)12-6-4-10-18-17(12)19;1-2-7-13-11(5-1)12-6-3-8-14-16(12)19(13)17-15(20-14)9-4-10-18-17;;;;;;/h5-12,14H,1-4H3;2*3-10,12H,1-2H3;1-4,6-10H;2*1-6,8-10H;;;;;;/q6*-1;;;;;;
InChIKeyQKJQEXDOCAKLJF-UHFFFAOYSA-N
MW3139.93 g/mol
LogP23.01
Rot. Bonds

About CID 159788203

CID 159788203 (PubChem CID 159788203) has the molecular formula C110H78Ge4Ir6N12S4-6 and a molecular weight of 3139.93 g/mol.

Molecular Properties

Compound NameCID 159788203
PubChem CID159788203
Molecular FormulaC110H78Ge4Ir6N12S4-6
Molecular Weight3139.93 g/mol
Exact Mass3148.00
IUPAC Name—
SMILESC[Ge]1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.C[Ge]1(C)c2ccc[c-]c2N2c3ncccc3[Ge](C)(C)c3cccc1c32.C[Ge]1(C)c2cccnc2-n2c3[c-]cccc3c3cccc1c32.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)S2.[c-]1cccc2c1N1c3ncccc3Sc3cccc(c31)S2.[c-]1cccc2c3cccc4c3n(c12)-c1ncccc1S4
InChIInChI=1S/C21H21Ge2N2.2C19H15GeN2.C17H9N2S2.2C17H9N2S.6Ir/c1-22(2)15-9-5-6-13-19(15)25-20-16(22)10-7-11-17(20)23(3,4)18-12-8-14-24-21(18)25;1-20(2)15-9-3-4-11-17(15)22-18-13(7-5-10-16(18)20)14-8-6-12-21-19(14)22;1-20(2)15-9-5-8-14-13-7-3-4-11-17(13)22(18(14)15)19-16(20)10-6-12-21-19;1-2-6-12-11(5-1)19-16-13(20-12)7-3-8-14(16)21-15-9-4-10-18-17(15)19;1-2-8-14-13(7-1)19-16-11(5-3-9-15(16)20-14)12-6-4-10-18-17(12)19;1-2-7-13-11(5-1)12-6-3-8-14-16(12)19(13)17-15(20-14)9-4-10-18-17;;;;;;/h5-12,14H,1-4H3;2*3-10,12H,1-2H3;1-4,6-10H;2*1-6,8-10H;;;;;;/q6*-1;;;;;;
InChIKeyQKJQEXDOCAKLJF-UHFFFAOYSA-N
XLogP23.01
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003139.93
LogP ≤ 523.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 159788203?
The IUPAC name of CID 159788203 (CID 159788203) is not available.
What is the SMILES notation for CID 159788203?
The canonical SMILES for CID 159788203 is C[Ge]1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.C[Ge]1(C)c2ccc[c-]c2N2c3ncccc3[Ge](C)(C)c3cccc1c32.C[Ge]1(C)c2cccnc2-n2c3[c-]cccc3c3cccc1c32.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)S2.[c-]1cccc2c1N1c3ncccc3Sc3cccc(c31)S2.[c-]1cccc2c3cccc4c3n(c12)-c1ncccc1S4.
What is the InChIKey of CID 159788203?
The InChIKey is QKJQEXDOCAKLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Ge2N2.2C19H15GeN2.C17H9N2S2.2C17H9N2S.6Ir/c1-22(2)15-9-5-6-13-19(15)25-20-16(22)10-7-11-17(20)23(3,4)18-12-8-14-24-21(18)25;1-20(2)15-9-3-4-11-17(15)22-18-13(7-5-10-16(18)20)14-8-6-12-21-19(14)22;1-20(2)15-9-5-8-14-13-7-3-4-11-17(13)22(18(14)15)19-16(20)10-6-12-21-19;1-2-6-12-11(5-1)19-16-13(20-12)7-3-8-14(16)21-15-9-4-10-18-17(15)19;1-2-8-14-13(7-1)19-16-11(5-3-9-15(16)20-14)12-6-4-10-18-17(12)19;1-2-7-13-11(5-1)12-6-3-8-14-16(12)19(13)17-15(20-14)9-4-10-18-17;;;;;;/h5-12,14H,1-4H3;2*3-10,12H,1-2H3;1-4,6-10H;2*1-6,8-10H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 159788203?
CID 159788203 has a molecular weight of 3139.93 g/mol, XLogP of 23.01, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159788203 is sourced from PubChem (CID 159788203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).