CID 159850287

C78H75BF12N15O6 — CID 159850287

IUPAC—
SMILESCCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.[B]
InChIInChI=1S/3C26H25F4N5O2.B/c3*1-3-21(36)20-14-18(15-35(20)12-6-10-25(28,29)30)26(23(37)34(2)24(31)33-26)17-8-4-7-16(13-17)19-9-5-11-32-22(19)27;/h3*4-5,7-9,11,13-15H,3,6,10,12H2,1-2H3,(H2,31,33);/t2*26-;;/m10../s1
InChIKeyKIONTMCXJKYCGY-MSJSGYGCSA-N
MW1557.34 g/mol
LogP13.58
Rot. Bonds24

About CID 159850287

CID 159850287 (PubChem CID 159850287) has the molecular formula C78H75BF12N15O6 and a molecular weight of 1557.34 g/mol.

Molecular Properties

Compound NameCID 159850287
PubChem CID159850287
Molecular FormulaC78H75BF12N15O6
Molecular Weight1557.34 g/mol
Exact Mass1556.59
IUPAC Name—
SMILESCCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.[B]
InChIInChI=1S/3C26H25F4N5O2.B/c3*1-3-21(36)20-14-18(15-35(20)12-6-10-25(28,29)30)26(23(37)34(2)24(31)33-26)17-8-4-7-16(13-17)19-9-5-11-32-22(19)27;/h3*4-5,7-9,11,13-15H,3,6,10,12H2,1-2H3,(H2,31,33);/t2*26-;;/m10../s1
InChIKeyKIONTMCXJKYCGY-MSJSGYGCSA-N
XLogP13.58
TPSA280.74 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001557.34
LogP ≤ 513.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 159850287?
The IUPAC name of CID 159850287 (CID 159850287) is not available.
What is the SMILES notation for CID 159850287?
The canonical SMILES for CID 159850287 is CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CCCC(F)(F)F.[B].
What is the InChIKey of CID 159850287?
The InChIKey is KIONTMCXJKYCGY-MSJSGYGCSA-N. The full InChI is InChI=1S/3C26H25F4N5O2.B/c3*1-3-21(36)20-14-18(15-35(20)12-6-10-25(28,29)30)26(23(37)34(2)24(31)33-26)17-8-4-7-16(13-17)19-9-5-11-32-22(19)27;/h3*4-5,7-9,11,13-15H,3,6,10,12H2,1-2H3,(H2,31,33);/t2*26-;;/m10../s1.
What are the key properties of CID 159850287?
CID 159850287 has a molecular weight of 1557.34 g/mol, XLogP of 13.58, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159850287 is sourced from PubChem (CID 159850287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).