CID 157064569

C119H120B2Ge4N4O4Pt — CID 157064569

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(C2(c3cccc([B]OC(C)(C)C(C)(C)O)c3)c3ccccc3-c3ccccc32)c1.C[Ge](C)(C)c1ccc(-c2[c-]c(C3(c4[c-]c(-c5ccc([Ge](C)(C)C)cn5)ccc4)c4ccccc4-c4ccccc43)ccc2)nc1.C[Ge](C)(C)c1ccc(-c2cccc(C3(c4cccc(-c5ccc([Ge](C)(C)C)cn5)c4)c4ccccc4-c4ccccc43)c2)nc1.[Pt+2]
InChIInChI=1S/C41H40Ge2N2.C41H38Ge2N2.C37H42B2O4.Pt/c2*1-42(2,3)33-21-23-39(44-27-33)29-13-11-15-31(25-29)41(37-19-9-7-17-35(37)36-18-8-10-20-38(36)41)32-16-12-14-30(26-32)40-24-22-34(28-45-40)43(4,5)6;1-33(2,40)35(5,6)42-38-27-17-13-15-25(23-27)37(31-21-11-9-19-29(31)30-20-10-12-22-32(30)37)26-16-14-18-28(24-26)39-43-36(7,8)34(3,4)41;/h7-28H,1-6H3;7-24,27-28H,1-6H3;9-24,40-41H,1-8H3;/q;-2;;+2
InChIKeyATGSRTAZTXMJPT-UHFFFAOYSA-N
MW2177.43 g/mol
LogP23.80
Rot. Bonds22

About CID 157064569

CID 157064569 (PubChem CID 157064569) has the molecular formula C119H120B2Ge4N4O4Pt and a molecular weight of 2177.43 g/mol.

Molecular Properties

Compound NameCID 157064569
PubChem CID157064569
Molecular FormulaC119H120B2Ge4N4O4Pt
Molecular Weight2177.43 g/mol
Exact Mass2181.60
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(C2(c3cccc([B]OC(C)(C)C(C)(C)O)c3)c3ccccc3-c3ccccc32)c1.C[Ge](C)(C)c1ccc(-c2[c-]c(C3(c4[c-]c(-c5ccc([Ge](C)(C)C)cn5)ccc4)c4ccccc4-c4ccccc43)ccc2)nc1.C[Ge](C)(C)c1ccc(-c2cccc(C3(c4cccc(-c5ccc([Ge](C)(C)C)cn5)c4)c4ccccc4-c4ccccc43)c2)nc1.[Pt+2]
InChIInChI=1S/C41H40Ge2N2.C41H38Ge2N2.C37H42B2O4.Pt/c2*1-42(2,3)33-21-23-39(44-27-33)29-13-11-15-31(25-29)41(37-19-9-7-17-35(37)36-18-8-10-20-38(36)41)32-16-12-14-30(26-32)40-24-22-34(28-45-40)43(4,5)6;1-33(2,40)35(5,6)42-38-27-17-13-15-25(23-27)37(31-21-11-9-19-29(31)30-20-10-12-22-32(30)37)26-16-14-18-28(24-26)39-43-36(7,8)34(3,4)41;/h7-28H,1-6H3;7-24,27-28H,1-6H3;9-24,40-41H,1-8H3;/q;-2;;+2
InChIKeyATGSRTAZTXMJPT-UHFFFAOYSA-N
XLogP23.80
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002177.43
LogP ≤ 523.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157064569?
The IUPAC name of CID 157064569 (CID 157064569) is not available.
What is the SMILES notation for CID 157064569?
The canonical SMILES for CID 157064569 is CC(C)(O)C(C)(C)O[B]c1cccc(C2(c3cccc([B]OC(C)(C)C(C)(C)O)c3)c3ccccc3-c3ccccc32)c1.C[Ge](C)(C)c1ccc(-c2[c-]c(C3(c4[c-]c(-c5ccc([Ge](C)(C)C)cn5)ccc4)c4ccccc4-c4ccccc43)ccc2)nc1.C[Ge](C)(C)c1ccc(-c2cccc(C3(c4cccc(-c5ccc([Ge](C)(C)C)cn5)c4)c4ccccc4-c4ccccc43)c2)nc1.[Pt+2].
What is the InChIKey of CID 157064569?
The InChIKey is ATGSRTAZTXMJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40Ge2N2.C41H38Ge2N2.C37H42B2O4.Pt/c2*1-42(2,3)33-21-23-39(44-27-33)29-13-11-15-31(25-29)41(37-19-9-7-17-35(37)36-18-8-10-20-38(36)41)32-16-12-14-30(26-32)40-24-22-34(28-45-40)43(4,5)6;1-33(2,40)35(5,6)42-38-27-17-13-15-25(23-27)37(31-21-11-9-19-29(31)30-20-10-12-22-32(30)37)26-16-14-18-28(24-26)39-43-36(7,8)34(3,4)41;/h7-28H,1-6H3;7-24,27-28H,1-6H3;9-24,40-41H,1-8H3;/q;-2;;+2.
What are the key properties of CID 157064569?
CID 157064569 has a molecular weight of 2177.43 g/mol, XLogP of 23.80, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157064569 is sourced from PubChem (CID 157064569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).