CID 161041200

C47H44BCl2F3N4O6U — CID 161041200

IUPAC—
SMILESCOc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)[C@H]1CCCN1.[2H][B].[U]
InChIInChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C5H9NO2.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;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;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;4,6H,1-3H2,(H,7,8);1H;/t18-;;4-;;/m0.1../s1/i;;;1D;
InChIKeyCWTDORMCQRUVDG-MOJOUYGCSA-N
MW1138.64 g/mol
LogP9.26
Rot. Bonds11

About CID 161041200

CID 161041200 (PubChem CID 161041200) has the molecular formula C47H44BCl2F3N4O6U and a molecular weight of 1138.64 g/mol.

Molecular Properties

Compound NameCID 161041200
PubChem CID161041200
Molecular FormulaC47H44BCl2F3N4O6U
Molecular Weight1138.64 g/mol
Exact Mass1137.33
IUPAC Name—
SMILESCOc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)[C@H]1CCCN1.[2H][B].[U]
InChIInChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C5H9NO2.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;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;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;4,6H,1-3H2,(H,7,8);1H;/t18-;;4-;;/m0.1../s1/i;;;1D;
InChIKeyCWTDORMCQRUVDG-MOJOUYGCSA-N
XLogP9.26
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.64
LogP ≤ 59.26
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 161041200?
The IUPAC name of CID 161041200 (CID 161041200) is not available.
What is the SMILES notation for CID 161041200?
The canonical SMILES for CID 161041200 is COc1ccc(Cc2ccc(F)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(N3CC[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 161041200?
The InChIKey is CWTDORMCQRUVDG-MOJOUYGCSA-N. The full InChI is InChI=1S/C23H20ClFN2O3.C19H14ClF2NO.C5H9NO2.BH.U/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29;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;;/h2-8,12-13,18H,9-11H2,1H3,(H,28,29);2-8,10-11H,9H2,1H3;4,6H,1-3H2,(H,7,8);1H;/t18-;;4-;;/m0.1../s1/i;;;1D;.
What are the key properties of CID 161041200?
CID 161041200 has a molecular weight of 1138.64 g/mol, XLogP of 9.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161041200 is sourced from PubChem (CID 161041200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).