CID 161403333

C34H44B16F2N6O8 — CID 161403333

IUPAC—
SMILESC.Cc1cc2c(=O)[nH]c(N)nc2cc1F.Cc1cc2c(=O)n(C(=O)OC(C)(C)C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2cc1F.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C24H32FN3O7.C9H8FN3O.CH4.B16/c1-13-11-14-16(12-15(13)25)26-18(27(17(14)29)19(30)33-22(2,3)4)28(20(31)34-23(5,6)7)21(32)35-24(8,9)10;1-4-2-5-7(3-6(4)10)12-9(11)13-8(5)14;;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h11-12H,1-10H3;2-3H,1H3,(H3,11,12,13,14);1H4;
InChIKeyNEVJUMCHBGZNTK-UHFFFAOYSA-N
MW875.75 g/mol
LogP0.80
Rot. Bonds7

About CID 161403333

CID 161403333 (PubChem CID 161403333) has the molecular formula C34H44B16F2N6O8 and a molecular weight of 875.75 g/mol.

Molecular Properties

Compound NameCID 161403333
PubChem CID161403333
Molecular FormulaC34H44B16F2N6O8
Molecular Weight875.75 g/mol
Exact Mass878.47
IUPAC Name—
SMILESC.Cc1cc2c(=O)[nH]c(N)nc2cc1F.Cc1cc2c(=O)n(C(=O)OC(C)(C)C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2cc1F.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C24H32FN3O7.C9H8FN3O.CH4.B16/c1-13-11-14-16(12-15(13)25)26-18(27(17(14)29)19(30)33-22(2,3)4)28(20(31)34-23(5,6)7)21(32)35-24(8,9)10;1-4-2-5-7(3-6(4)10)12-9(11)13-8(5)14;;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h11-12H,1-10H3;2-3H,1H3,(H3,11,12,13,14);1H4;
InChIKeyNEVJUMCHBGZNTK-UHFFFAOYSA-N
XLogP0.80
TPSA188.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.75
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161403333?
The IUPAC name of CID 161403333 (CID 161403333) is not available.
What is the SMILES notation for CID 161403333?
The canonical SMILES for CID 161403333 is C.Cc1cc2c(=O)[nH]c(N)nc2cc1F.Cc1cc2c(=O)n(C(=O)OC(C)(C)C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2cc1F.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 161403333?
The InChIKey is NEVJUMCHBGZNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O7.C9H8FN3O.CH4.B16/c1-13-11-14-16(12-15(13)25)26-18(27(17(14)29)19(30)33-22(2,3)4)28(20(31)34-23(5,6)7)21(32)35-24(8,9)10;1-4-2-5-7(3-6(4)10)12-9(11)13-8(5)14;;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h11-12H,1-10H3;2-3H,1H3,(H3,11,12,13,14);1H4;.
What are the key properties of CID 161403333?
CID 161403333 has a molecular weight of 875.75 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161403333 is sourced from PubChem (CID 161403333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).