CID 165023134

C56H66BCl2N18O4S3 — CID 165023134

IUPAC—
SMILESC.C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nncs1.CC(C)Nc1cc(Cl)ncc1-c1nncs1.COC(=O)c1nnc(-c2cnc(Cl)cc2NC(C)C)s1.[H]/N=C/C(C#N)=C\c1ccc([B]OC(C)(C)C(C)(C)O)[nH]1
InChIInChI=1S/C18H15N7S.C14H19BN3O2.C12H13ClN4O2S.C10H11ClN4S.2CH4/c1-11(2)23-15-6-16(20-9-14(15)18-24-21-10-26-18)17-4-3-13-5-12(7-19)8-22-25(13)17;1-13(2,19)14(3,4)20-15-12-6-5-11(18-12)7-10(8-16)9-17;1-6(2)15-8-4-9(13)14-5-7(8)10-16-17-11(20-10)12(18)19-3;1-6(2)14-8-3-9(11)12-4-7(8)10-15-13-5-16-10;;/h3-6,8-11H,1-2H3,(H,20,23);5-8,16,18-19H,1-4H3;4-6H,1-3H3,(H,14,15);3-6H,1-2H3,(H,12,14);2*1H4/b;10-7+,16-8+;;;;
InChIKeyZBIIEYDFCXHXTG-RXUNHLBSSA-N
MW1233.18 g/mol
LogP12.20
Rot. Bonds17

About CID 165023134

CID 165023134 (PubChem CID 165023134) has the molecular formula C56H66BCl2N18O4S3 and a molecular weight of 1233.18 g/mol.

Molecular Properties

Compound NameCID 165023134
PubChem CID165023134
Molecular FormulaC56H66BCl2N18O4S3
Molecular Weight1233.18 g/mol
Exact Mass1231.41
IUPAC Name—
SMILESC.C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nncs1.CC(C)Nc1cc(Cl)ncc1-c1nncs1.COC(=O)c1nnc(-c2cnc(Cl)cc2NC(C)C)s1.[H]/N=C/C(C#N)=C\c1ccc([B]OC(C)(C)C(C)(C)O)[nH]1
InChIInChI=1S/C18H15N7S.C14H19BN3O2.C12H13ClN4O2S.C10H11ClN4S.2CH4/c1-11(2)23-15-6-16(20-9-14(15)18-24-21-10-26-18)17-4-3-13-5-12(7-19)8-22-25(13)17;1-13(2,19)14(3,4)20-15-12-6-5-11(18-12)7-10(8-16)9-17;1-6(2)15-8-4-9(13)14-5-7(8)10-16-17-11(20-10)12(18)19-3;1-6(2)14-8-3-9(11)12-4-7(8)10-15-13-5-16-10;;/h3-6,8-11H,1-2H3,(H,20,23);5-8,16,18-19H,1-4H3;4-6H,1-3H3,(H,14,15);3-6H,1-2H3,(H,12,14);2*1H4/b;10-7+,16-8+;;;;
InChIKeyZBIIEYDFCXHXTG-RXUNHLBSSA-N
XLogP12.20
TPSA312.38 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001233.18
LogP ≤ 512.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165023134?
The IUPAC name of CID 165023134 (CID 165023134) is not available.
What is the SMILES notation for CID 165023134?
The canonical SMILES for CID 165023134 is C.C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nncs1.CC(C)Nc1cc(Cl)ncc1-c1nncs1.COC(=O)c1nnc(-c2cnc(Cl)cc2NC(C)C)s1.[H]/N=C/C(C#N)=C\c1ccc([B]OC(C)(C)C(C)(C)O)[nH]1.
What is the InChIKey of CID 165023134?
The InChIKey is ZBIIEYDFCXHXTG-RXUNHLBSSA-N. The full InChI is InChI=1S/C18H15N7S.C14H19BN3O2.C12H13ClN4O2S.C10H11ClN4S.2CH4/c1-11(2)23-15-6-16(20-9-14(15)18-24-21-10-26-18)17-4-3-13-5-12(7-19)8-22-25(13)17;1-13(2,19)14(3,4)20-15-12-6-5-11(18-12)7-10(8-16)9-17;1-6(2)15-8-4-9(13)14-5-7(8)10-16-17-11(20-10)12(18)19-3;1-6(2)14-8-3-9(11)12-4-7(8)10-15-13-5-16-10;;/h3-6,8-11H,1-2H3,(H,20,23);5-8,16,18-19H,1-4H3;4-6H,1-3H3,(H,14,15);3-6H,1-2H3,(H,12,14);2*1H4/b;10-7+,16-8+;;;;.
What are the key properties of CID 165023134?
CID 165023134 has a molecular weight of 1233.18 g/mol, XLogP of 12.20, 17 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165023134 is sourced from PubChem (CID 165023134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).