CID 158547043

C81H79BK2LiN12O26 — CID 158547043

IUPAC—

SMILESC.C.C.C1CCOC1.CCO.COC(=O)c1cccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c12.COC(=O)c1cccc2c(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c[nH]c12.COC(=O)c1cccc2cc[nH]c12.O=C(O)c1cccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c12.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].[B].[H-].[K+].[K+].[Li+].[OH-]

InChIInChI=1S/C18H13N3O6.C18H13N3O4.C17H11N3O4.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-27-16(22)11-4-2-3-10-13(8-19-15(10)11)18(24)12-7-9(21(25)26)5-6-14(12)20-17(18)23;1-25-18(22)12-4-2-3-11-14(9-20-17(11)12)15-8-19-16-6-5-10(21(23)24)7-13(15)16;21-17(22)11-3-1-2-10-13(8-19-16(10)11)14-7-18-15-5-4-9(20(23)24)6-12(14)15;1-13-10(12)8-4-2-3-7-5-6-11-9(7)8;11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12;1-2-4-5-3-1;1-2-3;2-1-4-3;;;;;;;;;/h2-8,19,24H,1H3,(H,20,23);2-9,19-20H,1H3;1-8,18-19H,(H,21,22);2-6,11H,1H3;1-3H,(H,9,11,12);1-4H2;3H,2H2,1H3;1,3H;3*1H4;;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2

InChIKeyBZMCUODDUIXIBV-UHFFFAOYSA-L

MW1732.53 g/mol

LogP4.37

Rot. Bonds12

About CID 158547043

CID 158547043 (PubChem CID 158547043) has the molecular formula C81H79BK2LiN12O26 and a molecular weight of 1732.53 g/mol.

Molecular Properties

Compound Name	CID 158547043
PubChem CID	158547043
Molecular Formula	C81H79BK2LiN12O26
Molecular Weight	1732.53 g/mol
Exact Mass	1731.48
IUPAC Name	—
SMILES	C.C.C.C1CCOC1.CCO.COC(=O)c1cccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c12.COC(=O)c1cccc2c(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c[nH]c12.COC(=O)c1cccc2cc[nH]c12.O=C(O)c1cccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c12.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].[B].[H-].[K+].[K+].[Li+].[OH-]
InChI	InChI=1S/C18H13N3O6.C18H13N3O4.C17H11N3O4.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-27-16(22)11-4-2-3-10-13(8-19-15(10)11)18(24)12-7-9(21(25)26)5-6-14(12)20-17(18)23;1-25-18(22)12-4-2-3-11-14(9-20-17(11)12)15-8-19-16-6-5-10(21(23)24)7-13(15)16;21-17(22)11-3-1-2-10-13(8-19-16(10)11)14-7-18-15-5-4-9(20(23)24)6-12(14)15;1-13-10(12)8-4-2-3-7-5-6-11-9(7)8;11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12;1-2-4-5-3-1;1-2-3;2-1-4-3;;;;;;;;;/h2-8,19,24H,1H3,(H,20,23);2-9,19-20H,1H3;1-8,18-19H,(H,21,22);2-6,11H,1H3;1-3H,(H,9,11,12);1-4H2;3H,2H2,1H3;1,3H;31H4;;;;;1H2;/q;;;;;;;;;;;;3+1;;-1/p-2
InChIKey	BZMCUODDUIXIBV-UHFFFAOYSA-L
XLogP	4.37
TPSA	587.82 Å²
H-Bond Donors	11
H-Bond Acceptors	25
Rotatable Bonds	12
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.53
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158547043?

The IUPAC name of CID 158547043 (CID 158547043) is not available.

What is the SMILES notation for CID 158547043?

The canonical SMILES for CID 158547043 is C.C.C.C1CCOC1.CCO.COC(=O)c1cccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c12.COC(=O)c1cccc2c(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c[nH]c12.COC(=O)c1cccc2cc[nH]c12.O=C(O)c1cccc2c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c[nH]c12.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].[B].[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of CID 158547043?

The InChIKey is BZMCUODDUIXIBV-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H13N3O6.C18H13N3O4.C17H11N3O4.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-27-16(22)11-4-2-3-10-13(8-19-15(10)11)18(24)12-7-9(21(25)26)5-6-14(12)20-17(18)23;1-25-18(22)12-4-2-3-11-14(9-20-17(11)12)15-8-19-16-6-5-10(21(23)24)7-13(15)16;21-17(22)11-3-1-2-10-13(8-19-16(10)11)14-7-18-15-5-4-9(20(23)24)6-12(14)15;1-13-10(12)8-4-2-3-7-5-6-11-9(7)8;11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12;1-2-4-5-3-1;1-2-3;2-1-4-3;;;;;;;;;/h2-8,19,24H,1H3,(H,20,23);2-9,19-20H,1H3;1-8,18-19H,(H,21,22);2-6,11H,1H3;1-3H,(H,9,11,12);1-4H2;3H,2H2,1H3;1,3H;3*1H4;;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2.

What are the key properties of CID 158547043?

CID 158547043 has a molecular weight of 1732.53 g/mol, XLogP of 4.37, 12 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158547043 is sourced from PubChem (CID 158547043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).