CID 157309178

C71H72B4N4O8PZn2 — CID 157309178

IUPAC—
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4cc(/C=C/C=C(C(=O)O)C(=O)O)c([n-]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[3H][B]P(C=CC=C(COO)OO)B([B])[B].[Zn+2].[Zn]
InChIInChI=1S/C66H66N4O4.C5H8B4O4P.2Zn/c1-63(2,3)44-24-16-39(17-25-44)56-49-32-33-50(67-49)57(40-18-26-45(27-19-40)64(4,5)6)52-36-37-54(69-52)59(42-22-30-47(31-23-42)66(10,11)12)60-43(14-13-15-48(61(71)72)62(73)74)38-55(70-60)58(53-35-34-51(56)68-53)41-20-28-46(29-21-41)65(7,8)9;6-9(7)14(8)3-1-2-5(13-11)4-12-10;;/h13-38H,1-12H3,(H4,67,68,69,70,71,72,73,74);1-3,8,10-11H,4H2;;/q;;;+2/p-2/b14-13+,56-49-,56-51-,57-50-,57-52-,58-53-,58-55-,59-54-,60-59-;;;/i;8T;;
InChIKeyYZXZBKULLLZJQM-CBOOGUADSA-L
MW1316.39 g/mol
LogP15.86
Rot. Bonds15

About CID 157309178

CID 157309178 (PubChem CID 157309178) has the molecular formula C71H72B4N4O8PZn2 and a molecular weight of 1316.39 g/mol.

Molecular Properties

Compound NameCID 157309178
PubChem CID157309178
Molecular FormulaC71H72B4N4O8PZn2
Molecular Weight1316.39 g/mol
Exact Mass1313.41
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4cc(/C=C/C=C(C(=O)O)C(=O)O)c([n-]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[3H][B]P(C=CC=C(COO)OO)B([B])[B].[Zn+2].[Zn]
InChIInChI=1S/C66H66N4O4.C5H8B4O4P.2Zn/c1-63(2,3)44-24-16-39(17-25-44)56-49-32-33-50(67-49)57(40-18-26-45(27-19-40)64(4,5)6)52-36-37-54(69-52)59(42-22-30-47(31-23-42)66(10,11)12)60-43(14-13-15-48(61(71)72)62(73)74)38-55(70-60)58(53-35-34-51(56)68-53)41-20-28-46(29-21-41)65(7,8)9;6-9(7)14(8)3-1-2-5(13-11)4-12-10;;/h13-38H,1-12H3,(H4,67,68,69,70,71,72,73,74);1-3,8,10-11H,4H2;;/q;;;+2/p-2/b14-13+,56-49-,56-51-,57-50-,57-52-,58-53-,58-55-,59-54-,60-59-;;;/i;8T;;
InChIKeyYZXZBKULLLZJQM-CBOOGUADSA-L
XLogP15.86
TPSA187.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.39
LogP ≤ 515.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157309178?
The IUPAC name of CID 157309178 (CID 157309178) is not available.
What is the SMILES notation for CID 157309178?
The canonical SMILES for CID 157309178 is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4cc(/C=C/C=C(C(=O)O)C(=O)O)c([n-]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[3H][B]P(C=CC=C(COO)OO)B([B])[B].[Zn+2].[Zn].
What is the InChIKey of CID 157309178?
The InChIKey is YZXZBKULLLZJQM-CBOOGUADSA-L. The full InChI is InChI=1S/C66H66N4O4.C5H8B4O4P.2Zn/c1-63(2,3)44-24-16-39(17-25-44)56-49-32-33-50(67-49)57(40-18-26-45(27-19-40)64(4,5)6)52-36-37-54(69-52)59(42-22-30-47(31-23-42)66(10,11)12)60-43(14-13-15-48(61(71)72)62(73)74)38-55(70-60)58(53-35-34-51(56)68-53)41-20-28-46(29-21-41)65(7,8)9;6-9(7)14(8)3-1-2-5(13-11)4-12-10;;/h13-38H,1-12H3,(H4,67,68,69,70,71,72,73,74);1-3,8,10-11H,4H2;;/q;;;+2/p-2/b14-13+,56-49-,56-51-,57-50-,57-52-,58-53-,58-55-,59-54-,60-59-;;;/i;8T;;.
What are the key properties of CID 157309178?
CID 157309178 has a molecular weight of 1316.39 g/mol, XLogP of 15.86, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157309178 is sourced from PubChem (CID 157309178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).