CID 161101855

C44H47BBr5N6NaO3PS — CID 161101855

IUPAC—
SMILESBr.BrCc1cccc2cnccc12.BrP(Br)Br.C.CCO.O=Cc1cccc2cnccc12.OCc1cccc2cnccc12.[B].[H-].[H]/N=C(\N)SCc1cccc2cnccc12.[Na+]
InChIInChI=1S/C11H11N3S.C10H8BrN.C10H9NO.C10H7NO.C2H6O.CH4.B.Br3P.BrH.Na.H/c12-11(13)15-7-9-3-1-2-8-6-14-5-4-10(8)9;11-6-8-2-1-3-9-7-12-5-4-10(8)9;2*12-7-9-3-1-2-8-6-11-5-4-10(8)9;1-2-3;;;1-4(2)3;;;/h1-6H,7H2,(H3,12,13);1-5,7H,6H2;1-6,12H,7H2;1-7H;3H,2H2,1H3;1H4;;;1H;;/q;;;;;;;;;+1;-1
InChIKeySXZWJJILGBJQHF-UHFFFAOYSA-N
MW1204.26 g/mol
LogP10.61
Rot. Bonds5

About CID 161101855

CID 161101855 (PubChem CID 161101855) has the molecular formula C44H47BBr5N6NaO3PS and a molecular weight of 1204.26 g/mol.

Molecular Properties

Compound NameCID 161101855
PubChem CID161101855
Molecular FormulaC44H47BBr5N6NaO3PS
Molecular Weight1204.26 g/mol
Exact Mass1198.91
IUPAC Name—
SMILESBr.BrCc1cccc2cnccc12.BrP(Br)Br.C.CCO.O=Cc1cccc2cnccc12.OCc1cccc2cnccc12.[B].[H-].[H]/N=C(\N)SCc1cccc2cnccc12.[Na+]
InChIInChI=1S/C11H11N3S.C10H8BrN.C10H9NO.C10H7NO.C2H6O.CH4.B.Br3P.BrH.Na.H/c12-11(13)15-7-9-3-1-2-8-6-14-5-4-10(8)9;11-6-8-2-1-3-9-7-12-5-4-10(8)9;2*12-7-9-3-1-2-8-6-11-5-4-10(8)9;1-2-3;;;1-4(2)3;;;/h1-6H,7H2,(H3,12,13);1-5,7H,6H2;1-6,12H,7H2;1-7H;3H,2H2,1H3;1H4;;;1H;;/q;;;;;;;;;+1;-1
InChIKeySXZWJJILGBJQHF-UHFFFAOYSA-N
XLogP10.61
TPSA158.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.26
LogP ≤ 510.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161101855?
The IUPAC name of CID 161101855 (CID 161101855) is not available.
What is the SMILES notation for CID 161101855?
The canonical SMILES for CID 161101855 is Br.BrCc1cccc2cnccc12.BrP(Br)Br.C.CCO.O=Cc1cccc2cnccc12.OCc1cccc2cnccc12.[B].[H-].[H]/N=C(\N)SCc1cccc2cnccc12.[Na+].
What is the InChIKey of CID 161101855?
The InChIKey is SXZWJJILGBJQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S.C10H8BrN.C10H9NO.C10H7NO.C2H6O.CH4.B.Br3P.BrH.Na.H/c12-11(13)15-7-9-3-1-2-8-6-14-5-4-10(8)9;11-6-8-2-1-3-9-7-12-5-4-10(8)9;2*12-7-9-3-1-2-8-6-11-5-4-10(8)9;1-2-3;;;1-4(2)3;;;/h1-6H,7H2,(H3,12,13);1-5,7H,6H2;1-6,12H,7H2;1-7H;3H,2H2,1H3;1H4;;;1H;;/q;;;;;;;;;+1;-1.
What are the key properties of CID 161101855?
CID 161101855 has a molecular weight of 1204.26 g/mol, XLogP of 10.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161101855 is sourced from PubChem (CID 161101855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).