CID 159276937

C48H46BCl2F3N4O6U — CID 159276937

IUPAC—
SMILESCOc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)[C@@H]1CCCN1.[2H][B].[U]
InChIInChI=1S/C24H22ClFN2O3.C19H14ClF2NO.C5H9NO2.BH.U/c1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;7-5(8)4-2-1-3-6-4;;/h2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30);2-8,10-11H,9H2,1H3;4,6H,1-3H2,(H,7,8);1H;/t19-;;4-;;/m0.0../s1/i;;;1D;
InChIKeyQWHCDVRBUUYZMT-QJJSHKKCSA-N
MW1152.67 g/mol
LogP9.65
Rot. Bonds11

About CID 159276937

CID 159276937 (PubChem CID 159276937) has the molecular formula C48H46BCl2F3N4O6U and a molecular weight of 1152.67 g/mol.

Molecular Properties

Compound NameCID 159276937
PubChem CID159276937
Molecular FormulaC48H46BCl2F3N4O6U
Molecular Weight1152.67 g/mol
Exact Mass1151.34
IUPAC Name—
SMILESCOc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)[C@@H]1CCCN1.[2H][B].[U]
InChIInChI=1S/C24H22ClFN2O3.C19H14ClF2NO.C5H9NO2.BH.U/c1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;7-5(8)4-2-1-3-6-4;;/h2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30);2-8,10-11H,9H2,1H3;4,6H,1-3H2,(H,7,8);1H;/t19-;;4-;;/m0.0../s1/i;;;1D;
InChIKeyQWHCDVRBUUYZMT-QJJSHKKCSA-N
XLogP9.65
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.67
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159276937?
The IUPAC name of CID 159276937 (CID 159276937) is not available.
What is the SMILES notation for CID 159276937?
The canonical SMILES for CID 159276937 is COc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CCC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)[C@@H]1CCCN1.[2H][B].[U].
What is the InChIKey of CID 159276937?
The InChIKey is QWHCDVRBUUYZMT-QJJSHKKCSA-N. The full InChI is InChI=1S/C24H22ClFN2O3.C19H14ClF2NO.C5H9NO2.BH.U/c1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30;1-24-16-7-6-14(9-12-5-8-17(21)23-11-12)19(22)18(16)13-3-2-4-15(20)10-13;7-5(8)4-2-1-3-6-4;;/h2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30);2-8,10-11H,9H2,1H3;4,6H,1-3H2,(H,7,8);1H;/t19-;;4-;;/m0.0../s1/i;;;1D;.
What are the key properties of CID 159276937?
CID 159276937 has a molecular weight of 1152.67 g/mol, XLogP of 9.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159276937 is sourced from PubChem (CID 159276937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).