CID 158948270

C65H59BCl3F10N8O9 — CID 158948270

IUPAC—
SMILESC.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)CC(F)(F)F)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(NC(=O)CC(F)(F)F)cc12.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B]
InChIInChI=1S/C32H26ClF5N4O4.C17H15ClF2N2O.C15H13F3N2O4.CH4.B.ClH/c1-17(43)23-15-41(26-10-9-19(12-22(23)26)39-28(44)13-32(36,37)38)16-29(45)42-14-18(34)11-27(42)31(46)40-25-8-4-6-21(30(25)35)20-5-2-3-7-24(20)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-8(21)11-6-20(7-14(23)24)12-3-2-9(4-10(11)12)19-13(22)5-15(16,17)18;;;/h2-10,12,15,18,27H,11,13-14,16H2,1H3,(H,39,44)(H,40,46);1-7,10,15,21H,8-9H2,(H,22,23);2-4,6H,5,7H2,1H3,(H,19,22)(H,23,24);1H4;;1H/t18-,27+;10-,15+;;;;/m11..../s1
InChIKeyCICWQVVQNQKRSI-RTFWIGIISA-N
MW1403.38 g/mol
LogP14.05
Rot. Bonds16

About CID 158948270

CID 158948270 (PubChem CID 158948270) has the molecular formula C65H59BCl3F10N8O9 and a molecular weight of 1403.38 g/mol.

Molecular Properties

Compound NameCID 158948270
PubChem CID158948270
Molecular FormulaC65H59BCl3F10N8O9
Molecular Weight1403.38 g/mol
Exact Mass1401.34
IUPAC Name—
SMILESC.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)CC(F)(F)F)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(NC(=O)CC(F)(F)F)cc12.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B]
InChIInChI=1S/C32H26ClF5N4O4.C17H15ClF2N2O.C15H13F3N2O4.CH4.B.ClH/c1-17(43)23-15-41(26-10-9-19(12-22(23)26)39-28(44)13-32(36,37)38)16-29(45)42-14-18(34)11-27(42)31(46)40-25-8-4-6-21(30(25)35)20-5-2-3-7-24(20)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-8(21)11-6-20(7-14(23)24)12-3-2-9(4-10(11)12)19-13(22)5-15(16,17)18;;;/h2-10,12,15,18,27H,11,13-14,16H2,1H3,(H,39,44)(H,40,46);1-7,10,15,21H,8-9H2,(H,22,23);2-4,6H,5,7H2,1H3,(H,19,22)(H,23,24);1H4;;1H/t18-,27+;10-,15+;;;;/m11..../s1
InChIKeyCICWQVVQNQKRSI-RTFWIGIISA-N
XLogP14.05
TPSA230.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.38
LogP ≤ 514.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158948270?
The IUPAC name of CID 158948270 (CID 158948270) is not available.
What is the SMILES notation for CID 158948270?
The canonical SMILES for CID 158948270 is C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)CC(F)(F)F)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(NC(=O)CC(F)(F)F)cc12.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.[B].
What is the InChIKey of CID 158948270?
The InChIKey is CICWQVVQNQKRSI-RTFWIGIISA-N. The full InChI is InChI=1S/C32H26ClF5N4O4.C17H15ClF2N2O.C15H13F3N2O4.CH4.B.ClH/c1-17(43)23-15-41(26-10-9-19(12-22(23)26)39-28(44)13-32(36,37)38)16-29(45)42-14-18(34)11-27(42)31(46)40-25-8-4-6-21(30(25)35)20-5-2-3-7-24(20)33;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-8(21)11-6-20(7-14(23)24)12-3-2-9(4-10(11)12)19-13(22)5-15(16,17)18;;;/h2-10,12,15,18,27H,11,13-14,16H2,1H3,(H,39,44)(H,40,46);1-7,10,15,21H,8-9H2,(H,22,23);2-4,6H,5,7H2,1H3,(H,19,22)(H,23,24);1H4;;1H/t18-,27+;10-,15+;;;;/m11..../s1.
What are the key properties of CID 158948270?
CID 158948270 has a molecular weight of 1403.38 g/mol, XLogP of 14.05, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158948270 is sourced from PubChem (CID 158948270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).