CID 139159615

C196H156As4Cu4N20O24 — CID 139159615

IUPAC—
SMILESCC#N.CC#N.CC#N.CC#N.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.[Cu+].[Cu+].[Cu+].[Cu+].c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3
InChIInChI=1S/4C29H24N4.4C18H12AsO6.4C2H3N.4Cu/c4*1-18-6-8-20-10-12-22-14-16-24(32-28(22)26(20)30-18)4-3-5-25-17-15-23-13-11-21-9-7-19(2)31-27(21)29(23)33-25;4*1-2-8-14-13(7-1)20-19(21-14,22-15-9-3-4-10-16(15)23-19)24-17-11-5-6-12-18(17)25-19;4*1-2-3;;;;/h4*6-17H,3-5H2,1-2H3;4*1-12H;4*1H3;;;;/q;;;;4*-1;;;;;4*+1
InChIKeyUULZJPAJNJGLCV-UHFFFAOYSA-N
MW3729.39 g/mol
LogP43.75
Rot. Bonds16

About CID 139159615

CID 139159615 (PubChem CID 139159615) has the molecular formula C196H156As4Cu4N20O24 and a molecular weight of 3729.39 g/mol.

Molecular Properties

Compound NameCID 139159615
PubChem CID139159615
Molecular FormulaC196H156As4Cu4N20O24
Molecular Weight3729.39 g/mol
Exact Mass3724.56
IUPAC Name—
SMILESCC#N.CC#N.CC#N.CC#N.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.[Cu+].[Cu+].[Cu+].[Cu+].c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3
InChIInChI=1S/4C29H24N4.4C18H12AsO6.4C2H3N.4Cu/c4*1-18-6-8-20-10-12-22-14-16-24(32-28(22)26(20)30-18)4-3-5-25-17-15-23-13-11-21-9-7-19(2)31-27(21)29(23)33-25;4*1-2-8-14-13(7-1)20-19(21-14,22-15-9-3-4-10-16(15)23-19)24-17-11-5-6-12-18(17)25-19;4*1-2-3;;;;/h4*6-17H,3-5H2,1-2H3;4*1-12H;4*1H3;;;;/q;;;;4*-1;;;;;4*+1
InChIKeyUULZJPAJNJGLCV-UHFFFAOYSA-N
XLogP43.75
TPSA522.92 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds16
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003729.39
LogP ≤ 543.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139159615?
The IUPAC name of CID 139159615 (CID 139159615) is not available.
What is the SMILES notation for CID 139159615?
The canonical SMILES for CID 139159615 is CC#N.CC#N.CC#N.CC#N.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.[Cu+].[Cu+].[Cu+].[Cu+].c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.
What is the InChIKey of CID 139159615?
The InChIKey is UULZJPAJNJGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C29H24N4.4C18H12AsO6.4C2H3N.4Cu/c4*1-18-6-8-20-10-12-22-14-16-24(32-28(22)26(20)30-18)4-3-5-25-17-15-23-13-11-21-9-7-19(2)31-27(21)29(23)33-25;4*1-2-8-14-13(7-1)20-19(21-14,22-15-9-3-4-10-16(15)23-19)24-17-11-5-6-12-18(17)25-19;4*1-2-3;;;;/h4*6-17H,3-5H2,1-2H3;4*1-12H;4*1H3;;;;/q;;;;4*-1;;;;;4*+1.
What are the key properties of CID 139159615?
CID 139159615 has a molecular weight of 3729.39 g/mol, XLogP of 43.75, 16 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139159615 is sourced from PubChem (CID 139159615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).