CID 158859229

C90H88BBrCl2F4N13O2 — CID 158859229

IUPAC—
SMILESCC1CCCCC1.Cc1cc(-c2cc(F)c3nc(C4CCCCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(C4CCNCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(Cl)ccc3c2)cc2cn(C)nc12.Cc1cc(O[B]O)cc2c1=NC(C)N=2.Fc1cc(Br)cc2ccc(Cl)nc12
InChIInChI=1S/C24H24FN3.C23H23FN4.C18H13ClFN3.C9H10BN2O2.C9H4BrClFN.C7H14/c1-15-10-18(12-20-14-28(2)27-23(15)20)19-11-17-8-9-22(16-6-4-3-5-7-16)26-24(17)21(25)13-19;1-14-9-17(11-19-13-28(2)27-22(14)19)18-10-16-3-4-21(15-5-7-25-8-6-15)26-23(16)20(24)12-18;1-10-5-12(7-14-9-23(2)22-17(10)14)13-6-11-3-4-16(19)21-18(11)15(20)8-13;1-5-3-7(14-10-13)4-8-9(5)12-6(2)11-8;10-6-3-5-1-2-8(11)13-9(5)7(12)4-6;1-7-5-3-2-4-6-7/h8-14,16H,3-7H2,1-2H3;3-4,9-13,15,25H,5-8H2,1-2H3;3-9H,1-2H3;3-4,6,13H,1-2H3;1-4H;7H,2-6H2,1H3
InChIKeyUSWGNVAOGLTQHF-UHFFFAOYSA-N
MW1621.40 g/mol
LogP21.75
Rot. Bonds7

About CID 158859229

CID 158859229 (PubChem CID 158859229) has the molecular formula C90H88BBrCl2F4N13O2 and a molecular weight of 1621.40 g/mol.

Molecular Properties

Compound NameCID 158859229
PubChem CID158859229
Molecular FormulaC90H88BBrCl2F4N13O2
Molecular Weight1621.40 g/mol
Exact Mass1618.58
IUPAC Name—
SMILESCC1CCCCC1.Cc1cc(-c2cc(F)c3nc(C4CCCCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(C4CCNCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(Cl)ccc3c2)cc2cn(C)nc12.Cc1cc(O[B]O)cc2c1=NC(C)N=2.Fc1cc(Br)cc2ccc(Cl)nc12
InChIInChI=1S/C24H24FN3.C23H23FN4.C18H13ClFN3.C9H10BN2O2.C9H4BrClFN.C7H14/c1-15-10-18(12-20-14-28(2)27-23(15)20)19-11-17-8-9-22(16-6-4-3-5-7-16)26-24(17)21(25)13-19;1-14-9-17(11-19-13-28(2)27-22(14)19)18-10-16-3-4-21(15-5-7-25-8-6-15)26-23(16)20(24)12-18;1-10-5-12(7-14-9-23(2)22-17(10)14)13-6-11-3-4-16(19)21-18(11)15(20)8-13;1-5-3-7(14-10-13)4-8-9(5)12-6(2)11-8;10-6-3-5-1-2-8(11)13-9(5)7(12)4-6;1-7-5-3-2-4-6-7/h8-14,16H,3-7H2,1-2H3;3-4,9-13,15,25H,5-8H2,1-2H3;3-9H,1-2H3;3-4,6,13H,1-2H3;1-4H;7H,2-6H2,1H3
InChIKeyUSWGNVAOGLTQHF-UHFFFAOYSA-N
XLogP21.75
TPSA171.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.40
LogP ≤ 521.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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 158859229?
The IUPAC name of CID 158859229 (CID 158859229) is not available.
What is the SMILES notation for CID 158859229?
The canonical SMILES for CID 158859229 is CC1CCCCC1.Cc1cc(-c2cc(F)c3nc(C4CCCCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(C4CCNCC4)ccc3c2)cc2cn(C)nc12.Cc1cc(-c2cc(F)c3nc(Cl)ccc3c2)cc2cn(C)nc12.Cc1cc(O[B]O)cc2c1=NC(C)N=2.Fc1cc(Br)cc2ccc(Cl)nc12.
What is the InChIKey of CID 158859229?
The InChIKey is USWGNVAOGLTQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3.C23H23FN4.C18H13ClFN3.C9H10BN2O2.C9H4BrClFN.C7H14/c1-15-10-18(12-20-14-28(2)27-23(15)20)19-11-17-8-9-22(16-6-4-3-5-7-16)26-24(17)21(25)13-19;1-14-9-17(11-19-13-28(2)27-22(14)19)18-10-16-3-4-21(15-5-7-25-8-6-15)26-23(16)20(24)12-18;1-10-5-12(7-14-9-23(2)22-17(10)14)13-6-11-3-4-16(19)21-18(11)15(20)8-13;1-5-3-7(14-10-13)4-8-9(5)12-6(2)11-8;10-6-3-5-1-2-8(11)13-9(5)7(12)4-6;1-7-5-3-2-4-6-7/h8-14,16H,3-7H2,1-2H3;3-4,9-13,15,25H,5-8H2,1-2H3;3-9H,1-2H3;3-4,6,13H,1-2H3;1-4H;7H,2-6H2,1H3.
What are the key properties of CID 158859229?
CID 158859229 has a molecular weight of 1621.40 g/mol, XLogP of 21.75, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158859229 is sourced from PubChem (CID 158859229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).