CID 160754666

C40H60N20O3S2V10-10 — CID 160754666

IUPAC—
SMILESCc1ccn[nH]1.Cc1ccno1.Cc1ccns1.Cc1cnc[nH]1.Cc1n[c-]n[nH]1.Cc1n[c-]n[nH]1.Cc1n[c-]no1.Cc1ncc[nH]1.Cc1nn[c-]o1.Cc1nn[c-]s1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/3C4H6N2.C4H5NO.C4H5NS.2C3H4N3.2C3H3N2O.C3H3N2S.5CH3.10V/c1-4-2-5-3-6-4;1-4-5-2-3-6-4;3*1-4-2-3-5-6-4;2*1-3-4-2-5-6-3;1-3-5-4-2-6-3;1-3-4-2-5-6-3;1-3-5-4-2-6-3;;;;;;;;;;;;;;;/h3*2-3H,1H3,(H,5,6);2*2-3H,1H3;2*1H3,(H,4,5,6);3*1H3;5*1H3;;;;;;;;;;/q;;;;;10*-1;;;;;;;;;;
InChIKeyBPFBQYIIAPUTPI-UHFFFAOYSA-N
MW1442.63 g/mol
LogP7.65
Rot. Bonds

About CID 160754666

CID 160754666 (PubChem CID 160754666) has the molecular formula C40H60N20O3S2V10-10 and a molecular weight of 1442.63 g/mol.

Molecular Properties

Compound NameCID 160754666
PubChem CID160754666
Molecular FormulaC40H60N20O3S2V10-10
Molecular Weight1442.63 g/mol
Exact Mass1441.90
IUPAC Name—
SMILESCc1ccn[nH]1.Cc1ccno1.Cc1ccns1.Cc1cnc[nH]1.Cc1n[c-]n[nH]1.Cc1n[c-]n[nH]1.Cc1n[c-]no1.Cc1ncc[nH]1.Cc1nn[c-]o1.Cc1nn[c-]s1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/3C4H6N2.C4H5NO.C4H5NS.2C3H4N3.2C3H3N2O.C3H3N2S.5CH3.10V/c1-4-2-5-3-6-4;1-4-5-2-3-6-4;3*1-4-2-3-5-6-4;2*1-3-4-2-5-6-3;1-3-5-4-2-6-3;1-3-4-2-5-6-3;1-3-5-4-2-6-3;;;;;;;;;;;;;;;/h3*2-3H,1H3,(H,5,6);2*2-3H,1H3;2*1H3,(H,4,5,6);3*1H3;5*1H3;;;;;;;;;;/q;;;;;10*-1;;;;;;;;;;
InChIKeyBPFBQYIIAPUTPI-UHFFFAOYSA-N
XLogP7.65
TPSA311.72 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.63
LogP ≤ 57.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160754666?
The IUPAC name of CID 160754666 (CID 160754666) is not available.
What is the SMILES notation for CID 160754666?
The canonical SMILES for CID 160754666 is Cc1ccn[nH]1.Cc1ccno1.Cc1ccns1.Cc1cnc[nH]1.Cc1n[c-]n[nH]1.Cc1n[c-]n[nH]1.Cc1n[c-]no1.Cc1ncc[nH]1.Cc1nn[c-]o1.Cc1nn[c-]s1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].
What is the InChIKey of CID 160754666?
The InChIKey is BPFBQYIIAPUTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H6N2.C4H5NO.C4H5NS.2C3H4N3.2C3H3N2O.C3H3N2S.5CH3.10V/c1-4-2-5-3-6-4;1-4-5-2-3-6-4;3*1-4-2-3-5-6-4;2*1-3-4-2-5-6-3;1-3-5-4-2-6-3;1-3-4-2-5-6-3;1-3-5-4-2-6-3;;;;;;;;;;;;;;;/h3*2-3H,1H3,(H,5,6);2*2-3H,1H3;2*1H3,(H,4,5,6);3*1H3;5*1H3;;;;;;;;;;/q;;;;;10*-1;;;;;;;;;;.
What are the key properties of CID 160754666?
CID 160754666 has a molecular weight of 1442.63 g/mol, XLogP of 7.65, 0 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160754666 is sourced from PubChem (CID 160754666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).