CID 157315005

C99H110B3Cl3I3N15O18P — CID 157315005

IUPAC—
SMILESCC1(C)OB(c2ccc(NC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C)c(-c3ccc(NC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C)c(Cl)c2o1.COc1cc(OC=O)cnc1I.Cc1cc(C(=O)N(C)C)cnc1I.Cc1cnc2cc(B(O)O)oc2c1Cl.Cc1cnc2cc(I)oc2c1Cl.[2H][B]P
InChIInChI=1S/C29H29N5O4.C18H25BN2O3.C17H16ClN3O3.C9H11IN2O.C8H7BClNO3.C8H5ClINO.C7H6INO3.C3H8.BH3P/c1-17-15-31-23-13-25(27-24(36-4)12-20(16-32-27)29(35)34(2)3)38-28(23)26(17)18-5-6-22(19(11-18)14-30)33-21-7-9-37-10-8-21;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)21-15-7-9-22-10-8-15;1-9-7-19-11-6-13(24-16(11)14(9)18)15-12(23-4)5-10(8-20-15)17(22)21(2)3;1-6-4-7(5-11-8(6)10)9(13)12(2)3;1-4-3-11-5-2-6(9(12)13)14-8(5)7(4)10;1-4-3-11-5-2-6(10)12-8(5)7(4)9;1-11-6-2-5(12-4-10)3-9-7(6)8;1-3-2;1-2/h5-6,11-13,15-16,21,33H,7-10H2,1-4H3;5-6,11,15,21H,7-10H2,1-4H3;5-8H,1-4H3;4-5H,1-3H3;2-3,12-13H,1H3;2-3H,1H3;2-4H,1H3;3H2,1-2H3;1H,2H2/i;;;;;;;;1D
InChIKeyQLBXINXGOOSTTB-HDXUJGPXSA-N
MW2349.54 g/mol
LogP18.93
Rot. Bonds17

About CID 157315005

CID 157315005 (PubChem CID 157315005) has the molecular formula C99H110B3Cl3I3N15O18P and a molecular weight of 2349.54 g/mol.

Molecular Properties

Compound NameCID 157315005
PubChem CID157315005
Molecular FormulaC99H110B3Cl3I3N15O18P
Molecular Weight2349.54 g/mol
Exact Mass2347.44
IUPAC Name—
SMILESCC1(C)OB(c2ccc(NC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C)c(-c3ccc(NC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C)c(Cl)c2o1.COc1cc(OC=O)cnc1I.Cc1cc(C(=O)N(C)C)cnc1I.Cc1cnc2cc(B(O)O)oc2c1Cl.Cc1cnc2cc(I)oc2c1Cl.[2H][B]P
InChIInChI=1S/C29H29N5O4.C18H25BN2O3.C17H16ClN3O3.C9H11IN2O.C8H7BClNO3.C8H5ClINO.C7H6INO3.C3H8.BH3P/c1-17-15-31-23-13-25(27-24(36-4)12-20(16-32-27)29(35)34(2)3)38-28(23)26(17)18-5-6-22(19(11-18)14-30)33-21-7-9-37-10-8-21;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)21-15-7-9-22-10-8-15;1-9-7-19-11-6-13(24-16(11)14(9)18)15-12(23-4)5-10(8-20-15)17(22)21(2)3;1-6-4-7(5-11-8(6)10)9(13)12(2)3;1-4-3-11-5-2-6(9(12)13)14-8(5)7(4)10;1-4-3-11-5-2-6(10)12-8(5)7(4)9;1-11-6-2-5(12-4-10)3-9-7(6)8;1-3-2;1-2/h5-6,11-13,15-16,21,33H,7-10H2,1-4H3;5-6,11,15,21H,7-10H2,1-4H3;5-8H,1-4H3;4-5H,1-3H3;2-3,12-13H,1H3;2-3H,1H3;2-4H,1H3;3H2,1-2H3;1H,2H2/i;;;;;;;;1D
InChIKeyQLBXINXGOOSTTB-HDXUJGPXSA-N
XLogP18.93
TPSA419.62 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002349.54
LogP ≤ 518.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157315005?
The IUPAC name of CID 157315005 (CID 157315005) is not available.
What is the SMILES notation for CID 157315005?
The canonical SMILES for CID 157315005 is CC1(C)OB(c2ccc(NC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C)c(-c3ccc(NC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C)c(Cl)c2o1.COc1cc(OC=O)cnc1I.Cc1cc(C(=O)N(C)C)cnc1I.Cc1cnc2cc(B(O)O)oc2c1Cl.Cc1cnc2cc(I)oc2c1Cl.[2H][B]P.
What is the InChIKey of CID 157315005?
The InChIKey is QLBXINXGOOSTTB-HDXUJGPXSA-N. The full InChI is InChI=1S/C29H29N5O4.C18H25BN2O3.C17H16ClN3O3.C9H11IN2O.C8H7BClNO3.C8H5ClINO.C7H6INO3.C3H8.BH3P/c1-17-15-31-23-13-25(27-24(36-4)12-20(16-32-27)29(35)34(2)3)38-28(23)26(17)18-5-6-22(19(11-18)14-30)33-21-7-9-37-10-8-21;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)21-15-7-9-22-10-8-15;1-9-7-19-11-6-13(24-16(11)14(9)18)15-12(23-4)5-10(8-20-15)17(22)21(2)3;1-6-4-7(5-11-8(6)10)9(13)12(2)3;1-4-3-11-5-2-6(9(12)13)14-8(5)7(4)10;1-4-3-11-5-2-6(10)12-8(5)7(4)9;1-11-6-2-5(12-4-10)3-9-7(6)8;1-3-2;1-2/h5-6,11-13,15-16,21,33H,7-10H2,1-4H3;5-6,11,15,21H,7-10H2,1-4H3;5-8H,1-4H3;4-5H,1-3H3;2-3,12-13H,1H3;2-3H,1H3;2-4H,1H3;3H2,1-2H3;1H,2H2/i;;;;;;;;1D.
What are the key properties of CID 157315005?
CID 157315005 has a molecular weight of 2349.54 g/mol, XLogP of 18.93, 17 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157315005 is sourced from PubChem (CID 157315005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).