CID 161467424

C64H64BCl4I4N20O2 — CID 161467424

IUPAC—
SMILESC.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1.Clc1[nH]nc2nccc(I)c12.Clc1[nH]nc2nccc(I)c12.Ic1ccnc2[nH]ncc12.Ic1ccnc2[nH]ncc12.[B]
InChIInChI=1S/C22H27ClN4O2.C17H19ClN4.2C6H3ClIN3.2C6H4IN3.CH4.B/c1-6-22(5,13-25-20(28)29-21(2,3)4)15-9-7-8-14(12-15)16-10-11-24-19-17(16)18(23)26-27-19;1-3-17(2,10-19)12-6-4-5-11(9-12)13-7-8-20-16-14(13)15(18)21-22-16;2*7-5-4-3(8)1-2-9-6(4)11-10-5;2*7-5-1-2-8-6-4(5)3-9-10-6;;/h7-12H,6,13H2,1-5H3,(H,25,28)(H,24,26,27);4-9H,3,10,19H2,1-2H3,(H,20,21,22);2*1-2H,(H,9,10,11);2*1-3H,(H,8,9,10);1H4;
InChIKeyNLRCWTHXUNBMHW-UHFFFAOYSA-N
MW1805.59 g/mol
LogP17.19
Rot. Bonds9

About CID 161467424

CID 161467424 (PubChem CID 161467424) has the molecular formula C64H64BCl4I4N20O2 and a molecular weight of 1805.59 g/mol.

Molecular Properties

Compound NameCID 161467424
PubChem CID161467424
Molecular FormulaC64H64BCl4I4N20O2
Molecular Weight1805.59 g/mol
Exact Mass1803.05
IUPAC Name—
SMILESC.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1.Clc1[nH]nc2nccc(I)c12.Clc1[nH]nc2nccc(I)c12.Ic1ccnc2[nH]ncc12.Ic1ccnc2[nH]ncc12.[B]
InChIInChI=1S/C22H27ClN4O2.C17H19ClN4.2C6H3ClIN3.2C6H4IN3.CH4.B/c1-6-22(5,13-25-20(28)29-21(2,3)4)15-9-7-8-14(12-15)16-10-11-24-19-17(16)18(23)26-27-19;1-3-17(2,10-19)12-6-4-5-11(9-12)13-7-8-20-16-14(13)15(18)21-22-16;2*7-5-4-3(8)1-2-9-6(4)11-10-5;2*7-5-1-2-8-6-4(5)3-9-10-6;;/h7-12H,6,13H2,1-5H3,(H,25,28)(H,24,26,27);4-9H,3,10,19H2,1-2H3,(H,20,21,22);2*1-2H,(H,9,10,11);2*1-3H,(H,8,9,10);1H4;
InChIKeyNLRCWTHXUNBMHW-UHFFFAOYSA-N
XLogP17.19
TPSA313.77 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001805.59
LogP ≤ 517.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161467424?
The IUPAC name of CID 161467424 (CID 161467424) is not available.
What is the SMILES notation for CID 161467424?
The canonical SMILES for CID 161467424 is C.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3n[nH]c(Cl)c23)c1.Clc1[nH]nc2nccc(I)c12.Clc1[nH]nc2nccc(I)c12.Ic1ccnc2[nH]ncc12.Ic1ccnc2[nH]ncc12.[B].
What is the InChIKey of CID 161467424?
The InChIKey is NLRCWTHXUNBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2.C17H19ClN4.2C6H3ClIN3.2C6H4IN3.CH4.B/c1-6-22(5,13-25-20(28)29-21(2,3)4)15-9-7-8-14(12-15)16-10-11-24-19-17(16)18(23)26-27-19;1-3-17(2,10-19)12-6-4-5-11(9-12)13-7-8-20-16-14(13)15(18)21-22-16;2*7-5-4-3(8)1-2-9-6(4)11-10-5;2*7-5-1-2-8-6-4(5)3-9-10-6;;/h7-12H,6,13H2,1-5H3,(H,25,28)(H,24,26,27);4-9H,3,10,19H2,1-2H3,(H,20,21,22);2*1-2H,(H,9,10,11);2*1-3H,(H,8,9,10);1H4;.
What are the key properties of CID 161467424?
CID 161467424 has a molecular weight of 1805.59 g/mol, XLogP of 17.19, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161467424 is sourced from PubChem (CID 161467424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).