CID 177139597

C36H35B2Cl2FN6O — CID 177139597

IUPAC—
SMILESC1NC2CC1C2.[B]C1([B])NCC2CC1C(c1cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3[nH]1)N2C(=O)C1CC1
InChIInChI=1S/C31H26B2Cl2FN5O.C5H9N/c1-14-19-12-23(29-21-11-17(13-38-31(21,32)33)41(29)30(42)15-7-8-15)40-27(19)20-10-16(4-3-9-37)24(26(36)28(20)39-14)18-5-2-6-22(34)25(18)35;1-4-2-5(1)6-3-4/h2,5-6,10,12,15,17,21,29,38,40H,3-4,7-8,11,13H2,1H3;4-6H,1-3H2
InChIKeySKDWKBDBQAFDFP-UHFFFAOYSA-N
MW679.25 g/mol
LogP6.22
Rot. Bonds5

About CID 177139597

CID 177139597 (PubChem CID 177139597) has the molecular formula C36H35B2Cl2FN6O and a molecular weight of 679.25 g/mol.

Molecular Properties

Compound NameCID 177139597
PubChem CID177139597
Molecular FormulaC36H35B2Cl2FN6O
Molecular Weight679.25 g/mol
Exact Mass678.24
IUPAC Name—
SMILESC1NC2CC1C2.[B]C1([B])NCC2CC1C(c1cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3[nH]1)N2C(=O)C1CC1
InChIInChI=1S/C31H26B2Cl2FN5O.C5H9N/c1-14-19-12-23(29-21-11-17(13-38-31(21,32)33)41(29)30(42)15-7-8-15)40-27(19)20-10-16(4-3-9-37)24(26(36)28(20)39-14)18-5-2-6-22(34)25(18)35;1-4-2-5(1)6-3-4/h2,5-6,10,12,15,17,21,29,38,40H,3-4,7-8,11,13H2,1H3;4-6H,1-3H2
InChIKeySKDWKBDBQAFDFP-UHFFFAOYSA-N
XLogP6.22
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.25
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177139597?
The IUPAC name of CID 177139597 (CID 177139597) is not available.
What is the SMILES notation for CID 177139597?
The canonical SMILES for CID 177139597 is C1NC2CC1C2.[B]C1([B])NCC2CC1C(c1cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3[nH]1)N2C(=O)C1CC1.
What is the InChIKey of CID 177139597?
The InChIKey is SKDWKBDBQAFDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26B2Cl2FN5O.C5H9N/c1-14-19-12-23(29-21-11-17(13-38-31(21,32)33)41(29)30(42)15-7-8-15)40-27(19)20-10-16(4-3-9-37)24(26(36)28(20)39-14)18-5-2-6-22(34)25(18)35;1-4-2-5(1)6-3-4/h2,5-6,10,12,15,17,21,29,38,40H,3-4,7-8,11,13H2,1H3;4-6H,1-3H2.
What are the key properties of CID 177139597?
CID 177139597 has a molecular weight of 679.25 g/mol, XLogP of 6.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177139597 is sourced from PubChem (CID 177139597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).