CID 167704679

C67H57BBrF12N6O8 — CID 167704679

IUPAC—
SMILESCCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1.CCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Fc1ccnc(Br)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1
InChIInChI=1S/C22H26BF3NO4.C21H16F4N2O2.C19H12F4N2O2.C5H3BrFN/c1-6-30-19(28)14-7-12-18(17(13-14)23-31-21(4,5)20(2,3)29)27-16-10-8-15(9-11-16)22(24,25)26;1-2-29-20(28)13-3-8-18(17(11-13)19-12-15(22)9-10-26-19)27-16-6-4-14(5-7-16)21(23,24)25;20-13-7-8-24-17(10-13)15-9-11(18(26)27)1-6-16(15)25-14-4-2-12(3-5-14)19(21,22)23;6-5-3-4(7)1-2-8-5/h7-13,27,29H,6H2,1-5H3;3-12,27H,2H2,1H3;1-10,25H,(H,26,27);1-3H
InChIKeyVHLCIDDVDVYRLE-UHFFFAOYSA-N
MW1392.92 g/mol
LogP17.59
Rot. Bonds17

About CID 167704679

CID 167704679 (PubChem CID 167704679) has the molecular formula C67H57BBrF12N6O8 and a molecular weight of 1392.92 g/mol.

Molecular Properties

Compound NameCID 167704679
PubChem CID167704679
Molecular FormulaC67H57BBrF12N6O8
Molecular Weight1392.92 g/mol
Exact Mass1391.33
IUPAC Name—
SMILESCCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1.CCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Fc1ccnc(Br)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1
InChIInChI=1S/C22H26BF3NO4.C21H16F4N2O2.C19H12F4N2O2.C5H3BrFN/c1-6-30-19(28)14-7-12-18(17(13-14)23-31-21(4,5)20(2,3)29)27-16-10-8-15(9-11-16)22(24,25)26;1-2-29-20(28)13-3-8-18(17(11-13)19-12-15(22)9-10-26-19)27-16-6-4-14(5-7-16)21(23,24)25;20-13-7-8-24-17(10-13)15-9-11(18(26)27)1-6-16(15)25-14-4-2-12(3-5-14)19(21,22)23;6-5-3-4(7)1-2-8-5/h7-13,27,29H,6H2,1-5H3;3-12,27H,2H2,1H3;1-10,25H,(H,26,27);1-3H
InChIKeyVHLCIDDVDVYRLE-UHFFFAOYSA-N
XLogP17.59
TPSA194.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.92
LogP ≤ 517.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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 167704679?
The IUPAC name of CID 167704679 (CID 167704679) is not available.
What is the SMILES notation for CID 167704679?
The canonical SMILES for CID 167704679 is CCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1.CCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Fc1ccnc(Br)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cc(F)ccn2)c1.
What is the InChIKey of CID 167704679?
The InChIKey is VHLCIDDVDVYRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BF3NO4.C21H16F4N2O2.C19H12F4N2O2.C5H3BrFN/c1-6-30-19(28)14-7-12-18(17(13-14)23-31-21(4,5)20(2,3)29)27-16-10-8-15(9-11-16)22(24,25)26;1-2-29-20(28)13-3-8-18(17(11-13)19-12-15(22)9-10-26-19)27-16-6-4-14(5-7-16)21(23,24)25;20-13-7-8-24-17(10-13)15-9-11(18(26)27)1-6-16(15)25-14-4-2-12(3-5-14)19(21,22)23;6-5-3-4(7)1-2-8-5/h7-13,27,29H,6H2,1-5H3;3-12,27H,2H2,1H3;1-10,25H,(H,26,27);1-3H.
What are the key properties of CID 167704679?
CID 167704679 has a molecular weight of 1392.92 g/mol, XLogP of 17.59, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167704679 is sourced from PubChem (CID 167704679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).