CID 161123327

C46H42B8F6N10O7 — CID 161123327

IUPAC—
SMILESCc1ccc(Nc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1N.Cc1ccc(Nc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1NC(=O)[C@@H]1CCC(=O)N1.O=C1CC[C@@H](C(=O)O)N1.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C23H20F3N5O3.C18H15F3N4O.C5H7NO3.B8/c1-13-2-5-16(10-19(13)31-21(33)18-8-9-20(32)30-18)29-22-27-11-15(12-28-22)14-3-6-17(7-4-14)34-23(24,25)26;1-11-2-5-14(8-16(11)22)25-17-23-9-13(10-24-17)12-3-6-15(7-4-12)26-18(19,20)21;7-4-2-1-3(6-4)5(8)9;1-6(2)8(5)7(3)4/h2-7,10-12,18H,8-9H2,1H3,(H,30,32)(H,31,33)(H,27,28,29);2-10H,22H2,1H3,(H,23,24,25);3H,1-2H2,(H,6,7)(H,8,9);/t18-;;3-;/m0.0./s1
InChIKeyHKKHVQOLPUZJJI-YURYTZDGSA-N
MW1047.39 g/mol
LogP5.29
Rot. Bonds13

About CID 161123327

CID 161123327 (PubChem CID 161123327) has the molecular formula C46H42B8F6N10O7 and a molecular weight of 1047.39 g/mol.

Molecular Properties

Compound NameCID 161123327
PubChem CID161123327
Molecular FormulaC46H42B8F6N10O7
Molecular Weight1047.39 g/mol
Exact Mass1048.39
IUPAC Name—
SMILESCc1ccc(Nc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1N.Cc1ccc(Nc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1NC(=O)[C@@H]1CCC(=O)N1.O=C1CC[C@@H](C(=O)O)N1.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C23H20F3N5O3.C18H15F3N4O.C5H7NO3.B8/c1-13-2-5-16(10-19(13)31-21(33)18-8-9-20(32)30-18)29-22-27-11-15(12-28-22)14-3-6-17(7-4-14)34-23(24,25)26;1-11-2-5-14(8-16(11)22)25-17-23-9-13(10-24-17)12-3-6-15(7-4-12)26-18(19,20)21;7-4-2-1-3(6-4)5(8)9;1-6(2)8(5)7(3)4/h2-7,10-12,18H,8-9H2,1H3,(H,30,32)(H,31,33)(H,27,28,29);2-10H,22H2,1H3,(H,23,24,25);3H,1-2H2,(H,6,7)(H,8,9);/t18-;;3-;/m0.0./s1
InChIKeyHKKHVQOLPUZJJI-YURYTZDGSA-N
XLogP5.29
TPSA244.70 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.39
LogP ≤ 55.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161123327?
The IUPAC name of CID 161123327 (CID 161123327) is not available.
What is the SMILES notation for CID 161123327?
The canonical SMILES for CID 161123327 is Cc1ccc(Nc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1N.Cc1ccc(Nc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1NC(=O)[C@@H]1CCC(=O)N1.O=C1CC[C@@H](C(=O)O)N1.[B]B([B])B([B])B([B])[B].
What is the InChIKey of CID 161123327?
The InChIKey is HKKHVQOLPUZJJI-YURYTZDGSA-N. The full InChI is InChI=1S/C23H20F3N5O3.C18H15F3N4O.C5H7NO3.B8/c1-13-2-5-16(10-19(13)31-21(33)18-8-9-20(32)30-18)29-22-27-11-15(12-28-22)14-3-6-17(7-4-14)34-23(24,25)26;1-11-2-5-14(8-16(11)22)25-17-23-9-13(10-24-17)12-3-6-15(7-4-12)26-18(19,20)21;7-4-2-1-3(6-4)5(8)9;1-6(2)8(5)7(3)4/h2-7,10-12,18H,8-9H2,1H3,(H,30,32)(H,31,33)(H,27,28,29);2-10H,22H2,1H3,(H,23,24,25);3H,1-2H2,(H,6,7)(H,8,9);/t18-;;3-;/m0.0./s1.
What are the key properties of CID 161123327?
CID 161123327 has a molecular weight of 1047.39 g/mol, XLogP of 5.29, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161123327 is sourced from PubChem (CID 161123327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).