CID 158842534

C80H79BK2LiN12O25 — CID 158842534

IUPAC—

SMILESC.C.C.C1CCOC1.CC(=O)Oc1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.CC(=O)Oc1ccc2[nH]cc(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c2c1.CC(=O)Oc1ccc2[nH]ccc2c1.CCO.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].O=[N+]([O-])c1ccc2[nH]cc(-c3c[nH]c4ccc(O)cc34)c2c1.[B].[H-].[K+].[K+].[Li+].[OH-]

InChIInChI=1S/C18H13N3O6.C18H13N3O4.C16H11N3O3.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-9(22)27-11-3-5-15-12(7-11)14(8-19-15)18(24)13-6-10(21(25)26)2-4-16(13)20-17(18)23;1-10(22)25-12-3-5-18-14(7-12)16(9-20-18)15-8-19-17-4-2-11(21(23)24)6-13(15)17;20-10-2-4-16-12(6-10)14(8-18-16)13-7-17-15-3-1-9(19(21)22)5-11(13)15;1-7(12)13-9-2-3-10-8(6-9)4-5-11-10;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;1-8,17-18,20H;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

InChIKeyXQJQMJGEADMHRB-UHFFFAOYSA-L

MW1704.52 g/mol

LogP4.80

Rot. Bonds11

About CID 158842534

CID 158842534 (PubChem CID 158842534) has the molecular formula C80H79BK2LiN12O25 and a molecular weight of 1704.52 g/mol.

Molecular Properties

Compound Name	CID 158842534
PubChem CID	158842534
Molecular Formula	C80H79BK2LiN12O25
Molecular Weight	1704.52 g/mol
Exact Mass	1703.48
IUPAC Name	—
SMILES	C.C.C.C1CCOC1.CC(=O)Oc1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.CC(=O)Oc1ccc2[nH]cc(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c2c1.CC(=O)Oc1ccc2[nH]ccc2c1.CCO.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].O=[N+]([O-])c1ccc2[nH]cc(-c3c[nH]c4ccc(O)cc34)c2c1.[B].[H-].[K+].[K+].[Li+].[OH-]
InChI	InChI=1S/C18H13N3O6.C18H13N3O4.C16H11N3O3.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-9(22)27-11-3-5-15-12(7-11)14(8-19-15)18(24)13-6-10(21(25)26)2-4-16(13)20-17(18)23;1-10(22)25-12-3-5-18-14(7-12)16(9-20-18)15-8-19-17-4-2-11(21(23)24)6-13(15)17;20-10-2-4-16-12(6-10)14(8-18-16)13-7-17-15-3-1-9(19(21)22)5-11(13)15;1-7(12)13-9-2-3-10-8(6-9)4-5-11-10;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;1-8,17-18,20H;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	XQJQMJGEADMHRB-UHFFFAOYSA-L
XLogP	4.80
TPSA	570.75 Å²
H-Bond Donors	11
H-Bond Acceptors	25
Rotatable Bonds	11
Heavy Atoms	121
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.52
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158842534?

The IUPAC name of CID 158842534 (CID 158842534) is not available.

What is the SMILES notation for CID 158842534?

The canonical SMILES for CID 158842534 is C.C.C.C1CCOC1.CC(=O)Oc1ccc2[nH]cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1.CC(=O)Oc1ccc2[nH]cc(C3(O)C(=O)Nc4ccc([N+](=O)[O-])cc43)c2c1.CC(=O)Oc1ccc2[nH]ccc2c1.CCO.O=C1Nc2ccc([N+](=O)[O-])cc2C1=O.O=CO[O-].O=[N+]([O-])c1ccc2[nH]cc(-c3c[nH]c4ccc(O)cc34)c2c1.[B].[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of CID 158842534?

The InChIKey is XQJQMJGEADMHRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H13N3O6.C18H13N3O4.C16H11N3O3.C10H9NO2.C8H4N2O4.C4H8O.C2H6O.CH2O3.3CH4.B.2K.Li.H2O.H/c1-9(22)27-11-3-5-15-12(7-11)14(8-19-15)18(24)13-6-10(21(25)26)2-4-16(13)20-17(18)23;1-10(22)25-12-3-5-18-14(7-12)16(9-20-18)15-8-19-17-4-2-11(21(23)24)6-13(15)17;20-10-2-4-16-12(6-10)14(8-18-16)13-7-17-15-3-1-9(19(21)22)5-11(13)15;1-7(12)13-9-2-3-10-8(6-9)4-5-11-10;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;1-8,17-18,20H;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 158842534?

CID 158842534 has a molecular weight of 1704.52 g/mol, XLogP of 4.80, 11 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158842534 is sourced from PubChem (CID 158842534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).