CID 157285214

C112H77B3Cl3N4O4 — CID 157285214

IUPAC—
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4c4ccccc34)cc2)OC1(C)C.Clc1cc(-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)nc2c1cc(-c1cc3ccccc3c3ccccc13)c1ccccc12.Clc1cc(Cl)c2cc(-c3cc4ccccc4c4ccccc34)c3ccccc3c2n1.OB(O)c1cc2ccccc2c2ccccc12.[B]
InChIInChI=1S/C46H27ClN2.C27H15Cl2N.C25H24BNO2.C14H11BO2.B/c47-42-27-44(28-21-23-29(24-22-28)45-37-18-7-5-15-34(37)36-17-9-10-20-43(36)48-45)49-46-38-19-8-6-16-35(38)40(26-41(42)46)39-25-30-11-1-2-12-31(30)32-13-3-4-14-33(32)39;28-25-15-26(29)30-27-21-12-6-5-11-20(21)23(14-24(25)27)22-13-16-7-1-2-8-17(16)18-9-3-4-10-19(18)22;1-24(2)25(3,4)29-26(28-24)18-15-13-17(14-16-18)23-21-11-6-5-9-19(21)20-10-7-8-12-22(20)27-23;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;/h1-27H;1-15H;5-16H,1-4H3;1-9,16-17H;
InChIKeyRWASKZIUTCXMBH-UHFFFAOYSA-N
MW1681.67 g/mol
LogP28.36
Rot. Bonds7

About CID 157285214

CID 157285214 (PubChem CID 157285214) has the molecular formula C112H77B3Cl3N4O4 and a molecular weight of 1681.67 g/mol.

Molecular Properties

Compound NameCID 157285214
PubChem CID157285214
Molecular FormulaC112H77B3Cl3N4O4
Molecular Weight1681.67 g/mol
Exact Mass1679.53
IUPAC Name—
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4c4ccccc34)cc2)OC1(C)C.Clc1cc(-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)nc2c1cc(-c1cc3ccccc3c3ccccc13)c1ccccc12.Clc1cc(Cl)c2cc(-c3cc4ccccc4c4ccccc34)c3ccccc3c2n1.OB(O)c1cc2ccccc2c2ccccc12.[B]
InChIInChI=1S/C46H27ClN2.C27H15Cl2N.C25H24BNO2.C14H11BO2.B/c47-42-27-44(28-21-23-29(24-22-28)45-37-18-7-5-15-34(37)36-17-9-10-20-43(36)48-45)49-46-38-19-8-6-16-35(38)40(26-41(42)46)39-25-30-11-1-2-12-31(30)32-13-3-4-14-33(32)39;28-25-15-26(29)30-27-21-12-6-5-11-20(21)23(14-24(25)27)22-13-16-7-1-2-8-17(16)18-9-3-4-10-19(18)22;1-24(2)25(3,4)29-26(28-24)18-15-13-17(14-16-18)23-21-11-6-5-9-19(21)20-10-7-8-12-22(20)27-23;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;/h1-27H;1-15H;5-16H,1-4H3;1-9,16-17H;
InChIKeyRWASKZIUTCXMBH-UHFFFAOYSA-N
XLogP28.36
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001681.67
LogP ≤ 528.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157285214?
The IUPAC name of CID 157285214 (CID 157285214) is not available.
What is the SMILES notation for CID 157285214?
The canonical SMILES for CID 157285214 is CC1(C)OB(c2ccc(-c3nc4ccccc4c4ccccc34)cc2)OC1(C)C.Clc1cc(-c2ccc(-c3nc4ccccc4c4ccccc34)cc2)nc2c1cc(-c1cc3ccccc3c3ccccc13)c1ccccc12.Clc1cc(Cl)c2cc(-c3cc4ccccc4c4ccccc34)c3ccccc3c2n1.OB(O)c1cc2ccccc2c2ccccc12.[B].
What is the InChIKey of CID 157285214?
The InChIKey is RWASKZIUTCXMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27ClN2.C27H15Cl2N.C25H24BNO2.C14H11BO2.B/c47-42-27-44(28-21-23-29(24-22-28)45-37-18-7-5-15-34(37)36-17-9-10-20-43(36)48-45)49-46-38-19-8-6-16-35(38)40(26-41(42)46)39-25-30-11-1-2-12-31(30)32-13-3-4-14-33(32)39;28-25-15-26(29)30-27-21-12-6-5-11-20(21)23(14-24(25)27)22-13-16-7-1-2-8-17(16)18-9-3-4-10-19(18)22;1-24(2)25(3,4)29-26(28-24)18-15-13-17(14-16-18)23-21-11-6-5-9-19(21)20-10-7-8-12-22(20)27-23;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;/h1-27H;1-15H;5-16H,1-4H3;1-9,16-17H;.
What are the key properties of CID 157285214?
CID 157285214 has a molecular weight of 1681.67 g/mol, XLogP of 28.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157285214 is sourced from PubChem (CID 157285214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).