CID 157239627

C82H88B2Br2ClFN14O11P — CID 157239627

IUPAC—
SMILESCN1CC(O)C1.CN1CC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)C1.CN1CC(Oc2ccc(Br)cc2C#N)C1.COc1cc(C(=O)N(C)C)ncc1-c1cc2nccc(-c3ccc(OC4CN(C)C4)c(C#N)c3)c2o1.Cc1cc(C(=O)N(C)C)ncc1-c1cc2nccc(Cl)c2o1.N#Cc1cc(Br)ccc1F.[2H][B]P
InChIInChI=1S/C27H25N5O4.C17H23BN2O3.C16H14ClN3O2.C11H11BrN2O.C7H3BrFN.C4H9NO.BH3P/c1-31(2)27(33)22-11-24(34-4)20(13-30-22)25-10-21-26(36-25)19(7-8-29-21)16-5-6-23(17(9-16)12-28)35-18-14-32(3)15-18;1-16(2)17(3,4)23-18(22-16)13-6-7-15(12(8-13)9-19)21-14-10-20(5)11-14;1-9-6-13(16(21)20(2)3)19-8-10(9)14-7-12-15(22-14)11(17)4-5-18-12;1-14-6-10(7-14)15-11-3-2-9(12)4-8(11)5-13;8-6-1-2-7(9)5(3-6)4-10;1-5-2-4(6)3-5;1-2/h5-11,13,18H,14-15H2,1-4H3;6-8,14H,10-11H2,1-5H3;4-8H,1-3H3;2-4,10H,6-7H2,1H3;1-3H;4,6H,2-3H2,1H3;1H,2H2/i;;;;;;1D
InChIKeyLJGWKYXDEHJAKP-YHUGICHZSA-N
MW1713.56 g/mol
LogP12.38
Rot. Bonds13

About CID 157239627

CID 157239627 (PubChem CID 157239627) has the molecular formula C82H88B2Br2ClFN14O11P and a molecular weight of 1713.56 g/mol.

Molecular Properties

Compound NameCID 157239627
PubChem CID157239627
Molecular FormulaC82H88B2Br2ClFN14O11P
Molecular Weight1713.56 g/mol
Exact Mass1710.48
IUPAC Name—
SMILESCN1CC(O)C1.CN1CC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)C1.CN1CC(Oc2ccc(Br)cc2C#N)C1.COc1cc(C(=O)N(C)C)ncc1-c1cc2nccc(-c3ccc(OC4CN(C)C4)c(C#N)c3)c2o1.Cc1cc(C(=O)N(C)C)ncc1-c1cc2nccc(Cl)c2o1.N#Cc1cc(Br)ccc1F.[2H][B]P
InChIInChI=1S/C27H25N5O4.C17H23BN2O3.C16H14ClN3O2.C11H11BrN2O.C7H3BrFN.C4H9NO.BH3P/c1-31(2)27(33)22-11-24(34-4)20(13-30-22)25-10-21-26(36-25)19(7-8-29-21)16-5-6-23(17(9-16)12-28)35-18-14-32(3)15-18;1-16(2)17(3,4)23-18(22-16)13-6-7-15(12(8-13)9-19)21-14-10-20(5)11-14;1-9-6-13(16(21)20(2)3)19-8-10(9)14-7-12-15(22-14)11(17)4-5-18-12;1-14-6-10(7-14)15-11-3-2-9(12)4-8(11)5-13;8-6-1-2-7(9)5(3-6)4-10;1-5-2-4(6)3-5;1-2/h5-11,13,18H,14-15H2,1-4H3;6-8,14H,10-11H2,1-5H3;4-8H,1-3H3;2-4,10H,6-7H2,1H3;1-3H;4,6H,2-3H2,1H3;1H,2H2/i;;;;;;1D
InChIKeyLJGWKYXDEHJAKP-YHUGICHZSA-N
XLogP12.38
TPSA302.19 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.56
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157239627?
The IUPAC name of CID 157239627 (CID 157239627) is not available.
What is the SMILES notation for CID 157239627?
The canonical SMILES for CID 157239627 is CN1CC(O)C1.CN1CC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)C1.CN1CC(Oc2ccc(Br)cc2C#N)C1.COc1cc(C(=O)N(C)C)ncc1-c1cc2nccc(-c3ccc(OC4CN(C)C4)c(C#N)c3)c2o1.Cc1cc(C(=O)N(C)C)ncc1-c1cc2nccc(Cl)c2o1.N#Cc1cc(Br)ccc1F.[2H][B]P.
What is the InChIKey of CID 157239627?
The InChIKey is LJGWKYXDEHJAKP-YHUGICHZSA-N. The full InChI is InChI=1S/C27H25N5O4.C17H23BN2O3.C16H14ClN3O2.C11H11BrN2O.C7H3BrFN.C4H9NO.BH3P/c1-31(2)27(33)22-11-24(34-4)20(13-30-22)25-10-21-26(36-25)19(7-8-29-21)16-5-6-23(17(9-16)12-28)35-18-14-32(3)15-18;1-16(2)17(3,4)23-18(22-16)13-6-7-15(12(8-13)9-19)21-14-10-20(5)11-14;1-9-6-13(16(21)20(2)3)19-8-10(9)14-7-12-15(22-14)11(17)4-5-18-12;1-14-6-10(7-14)15-11-3-2-9(12)4-8(11)5-13;8-6-1-2-7(9)5(3-6)4-10;1-5-2-4(6)3-5;1-2/h5-11,13,18H,14-15H2,1-4H3;6-8,14H,10-11H2,1-5H3;4-8H,1-3H3;2-4,10H,6-7H2,1H3;1-3H;4,6H,2-3H2,1H3;1H,2H2/i;;;;;;1D.
What are the key properties of CID 157239627?
CID 157239627 has a molecular weight of 1713.56 g/mol, XLogP of 12.38, 13 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157239627 is sourced from PubChem (CID 157239627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).