CID 158849126

C74H88B4Cl3FN10NaO12P2 — CID 158849126

IUPAC—
SMILESCB(O)n1cc(C=O)c2cccnc21.CB(O)n1cc(CO)c2cccnc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCc1cn(B(C)O)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=P(Cl)(Cl)Cl.[2H]CC.[2H]CF.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C18H15P.C10H13BN2O.C10H18O5.C9H11BN2O2.C9H9BN2O2.C8H6N2O.C7H6N2.C2H6.CH3F.B.Cl3OP.Na.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8-7-13(11(2)14)10-9(8)5-4-6-12-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-10(14)12-5-7(6-13)8-3-2-4-11-9(8)12;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2;;1-5(2,3)4;;/h1-15H;4-7,14H,3H2,1-2H3;1-6H3;2-5,13-14H,6H2,1H3;2-6,14H,1H3;1-5H,(H,9,10);1-5H,(H,8,9);1-2H3;1H3;;;;/q;;;;;;;;;;;+1;-1/i;;;;;;;2*1D;;;;
InChIKeyNFJJXSOMJLJEJN-ALFKXXHYSA-N
MW1565.13 g/mol
LogP13.27
Rot. Bonds10

About CID 158849126

CID 158849126 (PubChem CID 158849126) has the molecular formula C74H88B4Cl3FN10NaO12P2 and a molecular weight of 1565.13 g/mol.

Molecular Properties

Compound NameCID 158849126
PubChem CID158849126
Molecular FormulaC74H88B4Cl3FN10NaO12P2
Molecular Weight1565.13 g/mol
Exact Mass1563.55
IUPAC Name—
SMILESCB(O)n1cc(C=O)c2cccnc21.CB(O)n1cc(CO)c2cccnc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCc1cn(B(C)O)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=P(Cl)(Cl)Cl.[2H]CC.[2H]CF.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C18H15P.C10H13BN2O.C10H18O5.C9H11BN2O2.C9H9BN2O2.C8H6N2O.C7H6N2.C2H6.CH3F.B.Cl3OP.Na.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8-7-13(11(2)14)10-9(8)5-4-6-12-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-10(14)12-5-7(6-13)8-3-2-4-11-9(8)12;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2;;1-5(2,3)4;;/h1-15H;4-7,14H,3H2,1-2H3;1-6H3;2-5,13-14H,6H2,1H3;2-6,14H,1H3;1-5H,(H,9,10);1-5H,(H,8,9);1-2H3;1H3;;;;/q;;;;;;;;;;;+1;-1/i;;;;;;;2*1D;;;;
InChIKeyNFJJXSOMJLJEJN-ALFKXXHYSA-N
XLogP13.27
TPSA304.78 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001565.13
LogP ≤ 513.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158849126?
The IUPAC name of CID 158849126 (CID 158849126) is not available.
What is the SMILES notation for CID 158849126?
The canonical SMILES for CID 158849126 is CB(O)n1cc(C=O)c2cccnc21.CB(O)n1cc(CO)c2cccnc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCc1cn(B(C)O)c2ncccc12.O=Cc1c[nH]c2ncccc12.O=P(Cl)(Cl)Cl.[2H]CC.[2H]CF.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1cnc2[nH]ccc2c1.
What is the InChIKey of CID 158849126?
The InChIKey is NFJJXSOMJLJEJN-ALFKXXHYSA-N. The full InChI is InChI=1S/C18H15P.C10H13BN2O.C10H18O5.C9H11BN2O2.C9H9BN2O2.C8H6N2O.C7H6N2.C2H6.CH3F.B.Cl3OP.Na.H/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8-7-13(11(2)14)10-9(8)5-4-6-12-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-10(14)12-5-7(6-13)8-3-2-4-11-9(8)12;11-5-6-4-10-8-7(6)2-1-3-9-8;1-2-6-3-5-9-7(6)8-4-1;2*1-2;;1-5(2,3)4;;/h1-15H;4-7,14H,3H2,1-2H3;1-6H3;2-5,13-14H,6H2,1H3;2-6,14H,1H3;1-5H,(H,9,10);1-5H,(H,8,9);1-2H3;1H3;;;;/q;;;;;;;;;;;+1;-1/i;;;;;;;2*1D;;;;.
What are the key properties of CID 158849126?
CID 158849126 has a molecular weight of 1565.13 g/mol, XLogP of 13.27, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158849126 is sourced from PubChem (CID 158849126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).