CID 161154067

C68H78BCl10F6MgN12NaO13P — CID 161154067

IUPAC—

SMILESC.CCOC(=O)c1c(F)c(Cl)cc2cncn12.CCc1nc(CN)cc(Cl)c1F.CCc1nc(CNC=O)cc(Cl)c1F.Cl.O=C=O.O=C=O.O=CO.O=Cc1c(F)c(Cl)cc2cncn12.O=P(Cl)(Cl)Cl.OC(c1c(F)c(Cl)cc2cncn12)C1CCCCC1.OCc1c(F)c(Cl)cc2cncn12.[2H]C.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+]

InChIInChI=1S/C14H16ClFN2O.C10H8ClFN2O2.C9H10ClFN2O.C8H6ClFN2O.C8H4ClFN2O.C8H10ClFN2.C6H11.CH2O2.2CO2.2CH4.B.Cl3OP.ClH.Mg.Na.2H/c15-11-6-10-7-17-8-18(10)13(12(11)16)14(19)9-4-2-1-3-5-9;1-2-16-10(15)9-8(12)7(11)3-6-4-13-5-14(6)9;1-2-8-9(11)7(10)3-6(13-8)4-12-5-14;2*9-6-1-5-2-11-4-12(5)7(3-13)8(6)10;1-2-7-8(10)6(9)3-5(4-11)12-7;1-2-4-6-5-3-1;3*2-1-3;;;;1-5(2,3)4;;;;;/h6-9,14,19H,1-5H2;3-5H,2H2,1H3;3,5H,2,4H2,1H3,(H,12,14);1-2,4,13H,3H2;1-4H;3H,2,4,11H2,1H3;1H,2-6H2;1H,(H,2,3);;;2*1H4;;;1H;;;;/q;;;;;;-1;;;;;;;;;+2;+1;2*-1/i;;;;;;;;;;1D;;;;;;;;

InChIKeyHHGKZPXPULDZQV-XVNYCLRBSA-N

MW1830.05 g/mol

LogP14.84

Rot. Bonds12

About CID 161154067

CID 161154067 (PubChem CID 161154067) has the molecular formula C68H78BCl10F6MgN12NaO13P and a molecular weight of 1830.05 g/mol.

Molecular Properties

Compound Name	CID 161154067
PubChem CID	161154067
Molecular Formula	C68H78BCl10F6MgN12NaO13P
Molecular Weight	1830.05 g/mol
Exact Mass	1824.22
IUPAC Name	—
SMILES	C.CCOC(=O)c1c(F)c(Cl)cc2cncn12.CCc1nc(CN)cc(Cl)c1F.CCc1nc(CNC=O)cc(Cl)c1F.Cl.O=C=O.O=C=O.O=CO.O=Cc1c(F)c(Cl)cc2cncn12.O=P(Cl)(Cl)Cl.OC(c1c(F)c(Cl)cc2cncn12)C1CCCCC1.OCc1c(F)c(Cl)cc2cncn12.[2H]C.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+]
InChI	InChI=1S/C14H16ClFN2O.C10H8ClFN2O2.C9H10ClFN2O.C8H6ClFN2O.C8H4ClFN2O.C8H10ClFN2.C6H11.CH2O2.2CO2.2CH4.B.Cl3OP.ClH.Mg.Na.2H/c15-11-6-10-7-17-8-18(10)13(12(11)16)14(19)9-4-2-1-3-5-9;1-2-16-10(15)9-8(12)7(11)3-6-4-13-5-14(6)9;1-2-8-9(11)7(10)3-6(13-8)4-12-5-14;29-6-1-5-2-11-4-12(5)7(3-13)8(6)10;1-2-7-8(10)6(9)3-5(4-11)12-7;1-2-4-6-5-3-1;32-1-3;;;;1-5(2,3)4;;;;;/h6-9,14,19H,1-5H2;3-5H,2H2,1H3;3,5H,2,4H2,1H3,(H,12,14);1-2,4,13H,3H2;1-4H;3H,2,4,11H2,1H3;1H,2-6H2;1H,(H,2,3);;;21H4;;;1H;;;;/q;;;;;;-1;;;;;;;;;+2;+1;2-1/i;;;;;;;;;;1D;;;;;;;;
InChIKey	HHGKZPXPULDZQV-XVNYCLRBSA-N
XLogP	14.84
TPSA	356.58 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	12
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.05
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161154067?

The IUPAC name of CID 161154067 (CID 161154067) is not available.

What is the SMILES notation for CID 161154067?

The canonical SMILES for CID 161154067 is C.CCOC(=O)c1c(F)c(Cl)cc2cncn12.CCc1nc(CN)cc(Cl)c1F.CCc1nc(CNC=O)cc(Cl)c1F.Cl.O=C=O.O=C=O.O=CO.O=Cc1c(F)c(Cl)cc2cncn12.O=P(Cl)(Cl)Cl.OC(c1c(F)c(Cl)cc2cncn12)C1CCCCC1.OCc1c(F)c(Cl)cc2cncn12.[2H]C.[B].[CH-]1CCCCC1.[H-].[H-].[Mg+2].[Na+].

What is the InChIKey of CID 161154067?

The InChIKey is HHGKZPXPULDZQV-XVNYCLRBSA-N. The full InChI is InChI=1S/C14H16ClFN2O.C10H8ClFN2O2.C9H10ClFN2O.C8H6ClFN2O.C8H4ClFN2O.C8H10ClFN2.C6H11.CH2O2.2CO2.2CH4.B.Cl3OP.ClH.Mg.Na.2H/c15-11-6-10-7-17-8-18(10)13(12(11)16)14(19)9-4-2-1-3-5-9;1-2-16-10(15)9-8(12)7(11)3-6-4-13-5-14(6)9;1-2-8-9(11)7(10)3-6(13-8)4-12-5-14;2*9-6-1-5-2-11-4-12(5)7(3-13)8(6)10;1-2-7-8(10)6(9)3-5(4-11)12-7;1-2-4-6-5-3-1;3*2-1-3;;;;1-5(2,3)4;;;;;/h6-9,14,19H,1-5H2;3-5H,2H2,1H3;3,5H,2,4H2,1H3,(H,12,14);1-2,4,13H,3H2;1-4H;3H,2,4,11H2,1H3;1H,2-6H2;1H,(H,2,3);;;2*1H4;;;1H;;;;/q;;;;;;-1;;;;;;;;;+2;+1;2*-1/i;;;;;;;;;;1D;;;;;;;;.

What are the key properties of CID 161154067?

CID 161154067 has a molecular weight of 1830.05 g/mol, XLogP of 14.84, 12 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161154067 is sourced from PubChem (CID 161154067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).