CID 160663099

C41H42BF2I2N7NaO6 — CID 160663099

IUPAC—
SMILESC.CN(C)C=Nc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.CNc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.[B].[H-].[Na+]
InChIInChI=1S/C21H20FIN4O3.C19H17FIN3O3.CH4.B.Na.H/c1-25(2)13-24-19-10-20(29)26(11-14-3-5-15(12-28)6-4-14)21(30)27(19)18-8-7-16(23)9-17(18)22;1-22-17-9-18(26)23(10-12-2-4-13(11-25)5-3-12)19(27)24(17)16-7-6-14(21)8-15(16)20;;;;/h3-10,13,28H,11-12H2,1-2H3;2-9,22,25H,10-11H2,1H3;1H4;;;/q;;;;+1;-1
InChIKeyULADVJDPZKSLHF-UHFFFAOYSA-N
MW1054.44 g/mol
LogP2.20
Rot. Bonds11

About CID 160663099

CID 160663099 (PubChem CID 160663099) has the molecular formula C41H42BF2I2N7NaO6 and a molecular weight of 1054.44 g/mol.

Molecular Properties

Compound NameCID 160663099
PubChem CID160663099
Molecular FormulaC41H42BF2I2N7NaO6
Molecular Weight1054.44 g/mol
Exact Mass1054.12
IUPAC Name—
SMILESC.CN(C)C=Nc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.CNc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.[B].[H-].[Na+]
InChIInChI=1S/C21H20FIN4O3.C19H17FIN3O3.CH4.B.Na.H/c1-25(2)13-24-19-10-20(29)26(11-14-3-5-15(12-28)6-4-14)21(30)27(19)18-8-7-16(23)9-17(18)22;1-22-17-9-18(26)23(10-12-2-4-13(11-25)5-3-12)19(27)24(17)16-7-6-14(21)8-15(16)20;;;;/h3-10,13,28H,11-12H2,1-2H3;2-9,22,25H,10-11H2,1H3;1H4;;;/q;;;;+1;-1
InChIKeyULADVJDPZKSLHF-UHFFFAOYSA-N
XLogP2.20
TPSA156.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.44
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160663099?
The IUPAC name of CID 160663099 (CID 160663099) is not available.
What is the SMILES notation for CID 160663099?
The canonical SMILES for CID 160663099 is C.CN(C)C=Nc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.CNc1cc(=O)n(Cc2ccc(CO)cc2)c(=O)n1-c1ccc(I)cc1F.[B].[H-].[Na+].
What is the InChIKey of CID 160663099?
The InChIKey is ULADVJDPZKSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN4O3.C19H17FIN3O3.CH4.B.Na.H/c1-25(2)13-24-19-10-20(29)26(11-14-3-5-15(12-28)6-4-14)21(30)27(19)18-8-7-16(23)9-17(18)22;1-22-17-9-18(26)23(10-12-2-4-13(11-25)5-3-12)19(27)24(17)16-7-6-14(21)8-15(16)20;;;;/h3-10,13,28H,11-12H2,1-2H3;2-9,22,25H,10-11H2,1H3;1H4;;;/q;;;;+1;-1.
What are the key properties of CID 160663099?
CID 160663099 has a molecular weight of 1054.44 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160663099 is sourced from PubChem (CID 160663099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).