CID 157180671

C73H70BF9N15O6 — CID 157180671

IUPAC—
SMILESC.CCC(=O)c1cc(C2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.CCC(=O)c1cc([C@@]2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.CCC(=O)c1cc([C@]2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.[B]
InChIInChI=1S/3C24H22F3N5O2.CH4.B/c3*1-3-20(33)19-10-16(13-32(19)8-7-25)24(22(34)31(2)23(28)30-24)15-6-4-5-14(9-15)18-11-17(26)12-29-21(18)27;;/h3*4-6,9-13H,3,7-8H2,1-2H3,(H2,28,30);1H4;/t2*24-;;;/m10.../s1
InChIKeyUGKVCZCLGPZOIS-VGTLASCPSA-N
MW1435.26 g/mol
LogP10.52
Rot. Bonds21

About CID 157180671

CID 157180671 (PubChem CID 157180671) has the molecular formula C73H70BF9N15O6 and a molecular weight of 1435.26 g/mol.

Molecular Properties

Compound NameCID 157180671
PubChem CID157180671
Molecular FormulaC73H70BF9N15O6
Molecular Weight1435.26 g/mol
Exact Mass1434.56
IUPAC Name—
SMILESC.CCC(=O)c1cc(C2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.CCC(=O)c1cc([C@@]2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.CCC(=O)c1cc([C@]2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.[B]
InChIInChI=1S/3C24H22F3N5O2.CH4.B/c3*1-3-20(33)19-10-16(13-32(19)8-7-25)24(22(34)31(2)23(28)30-24)15-6-4-5-14(9-15)18-11-17(26)12-29-21(18)27;;/h3*4-6,9-13H,3,7-8H2,1-2H3,(H2,28,30);1H4;/t2*24-;;;/m10.../s1
InChIKeyUGKVCZCLGPZOIS-VGTLASCPSA-N
XLogP10.52
TPSA280.74 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.26
LogP ≤ 510.52
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 157180671?
The IUPAC name of CID 157180671 (CID 157180671) is not available.
What is the SMILES notation for CID 157180671?
The canonical SMILES for CID 157180671 is C.CCC(=O)c1cc(C2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.CCC(=O)c1cc([C@@]2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.CCC(=O)c1cc([C@]2(c3cccc(-c4cc(F)cnc4F)c3)N=C(N)N(C)C2=O)cn1CCF.[B].
What is the InChIKey of CID 157180671?
The InChIKey is UGKVCZCLGPZOIS-VGTLASCPSA-N. The full InChI is InChI=1S/3C24H22F3N5O2.CH4.B/c3*1-3-20(33)19-10-16(13-32(19)8-7-25)24(22(34)31(2)23(28)30-24)15-6-4-5-14(9-15)18-11-17(26)12-29-21(18)27;;/h3*4-6,9-13H,3,7-8H2,1-2H3,(H2,28,30);1H4;/t2*24-;;;/m10.../s1.
What are the key properties of CID 157180671?
CID 157180671 has a molecular weight of 1435.26 g/mol, XLogP of 10.52, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157180671 is sourced from PubChem (CID 157180671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).