CID 165041470

C70H98BF6N11NaO5 — CID 165041470

IUPAC—
SMILESCCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cccc(C(F)(F)CCN(C)C)c2)cnc1N.C[C@H]1CCC(c2cccc(C(F)(F)CCN(C)C)c2)=NC1.C[C@H]1CC[C@H](c2cccc(C(F)(F)CCN(C)C)c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C26H35F2N5O2.C17H26F2N2.C17H24F2N2.C10H12N2O3.B.Na.H/c1-5-18-14-21(15-30-23(18)29)31-24(34)25(35)33-16-17(2)9-10-22(33)19-7-6-8-20(13-19)26(27,28)11-12-32(3)4;2*1-13-7-8-16(20-12-13)14-5-4-6-15(11-14)17(18,19)9-10-21(2)3;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;/h6-8,13-15,17,22H,5,9-12,16H2,1-4H3,(H2,29,30)(H,31,34);4-6,11,13,16,20H,7-10,12H2,1-3H3;4-6,11,13H,7-10,12H2,1-3H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);;;/q;;;;;+1;-1/t17-,22+;13-,16+;13-;;;;/m000..../s1
InChIKeyVPPFSJBWRPVEJH-ZUMFVDFUSA-N
MW1321.42 g/mol
LogP9.11
Rot. Bonds21

About CID 165041470

CID 165041470 (PubChem CID 165041470) has the molecular formula C70H98BF6N11NaO5 and a molecular weight of 1321.42 g/mol.

Molecular Properties

Compound NameCID 165041470
PubChem CID165041470
Molecular FormulaC70H98BF6N11NaO5
Molecular Weight1321.42 g/mol
Exact Mass1320.76
IUPAC Name—
SMILESCCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cccc(C(F)(F)CCN(C)C)c2)cnc1N.C[C@H]1CCC(c2cccc(C(F)(F)CCN(C)C)c2)=NC1.C[C@H]1CC[C@H](c2cccc(C(F)(F)CCN(C)C)c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C26H35F2N5O2.C17H26F2N2.C17H24F2N2.C10H12N2O3.B.Na.H/c1-5-18-14-21(15-30-23(18)29)31-24(34)25(35)33-16-17(2)9-10-22(33)19-7-6-8-20(13-19)26(27,28)11-12-32(3)4;2*1-13-7-8-16(20-12-13)14-5-4-6-15(11-14)17(18,19)9-10-21(2)3;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;/h6-8,13-15,17,22H,5,9-12,16H2,1-4H3,(H2,29,30)(H,31,34);4-6,11,13,16,20H,7-10,12H2,1-3H3;4-6,11,13H,7-10,12H2,1-3H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);;;/q;;;;;+1;-1/t17-,22+;13-,16+;13-;;;;/m000..../s1
InChIKeyVPPFSJBWRPVEJH-ZUMFVDFUSA-N
XLogP9.11
TPSA215.71 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.42
LogP ≤ 59.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165041470?
The IUPAC name of CID 165041470 (CID 165041470) is not available.
What is the SMILES notation for CID 165041470?
The canonical SMILES for CID 165041470 is CCc1cc(CC(=O)C(=O)O)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cccc(C(F)(F)CCN(C)C)c2)cnc1N.C[C@H]1CCC(c2cccc(C(F)(F)CCN(C)C)c2)=NC1.C[C@H]1CC[C@H](c2cccc(C(F)(F)CCN(C)C)c2)NC1.[B].[H-].[Na+].
What is the InChIKey of CID 165041470?
The InChIKey is VPPFSJBWRPVEJH-ZUMFVDFUSA-N. The full InChI is InChI=1S/C26H35F2N5O2.C17H26F2N2.C17H24F2N2.C10H12N2O3.B.Na.H/c1-5-18-14-21(15-30-23(18)29)31-24(34)25(35)33-16-17(2)9-10-22(33)19-7-6-8-20(13-19)26(27,28)11-12-32(3)4;2*1-13-7-8-16(20-12-13)14-5-4-6-15(11-14)17(18,19)9-10-21(2)3;1-2-7-3-6(5-12-9(7)11)4-8(13)10(14)15;;;/h6-8,13-15,17,22H,5,9-12,16H2,1-4H3,(H2,29,30)(H,31,34);4-6,11,13,16,20H,7-10,12H2,1-3H3;4-6,11,13H,7-10,12H2,1-3H3;3,5H,2,4H2,1H3,(H2,11,12)(H,14,15);;;/q;;;;;+1;-1/t17-,22+;13-,16+;13-;;;;/m000..../s1.
What are the key properties of CID 165041470?
CID 165041470 has a molecular weight of 1321.42 g/mol, XLogP of 9.11, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165041470 is sourced from PubChem (CID 165041470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).