CID 158424358

C76H72F6N24O6S38 — CID 158424358

IUPAC—
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cccc(F)n3)n21.CC1CNCc2nnc(-c3cccc(F)n3)n21.CC1CNCc2nnc(-c3cccc(F)n3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1cccc(F)n1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H]
InChIInChI=1S/C27H21F2N7O2.C16H11FN2O3.2C11H12FN5.C6H4FNO.C5H8N4.S38.2H2/c1-15-13-35(14-24-32-33-25(36(15)24)21-7-4-8-23(29)30-21)27(38)19-11-16(9-10-20(19)28)12-22-17-5-2-3-6-18(17)26(37)34-31-22;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-7-5-13-6-10-15-16-11(17(7)10)8-3-2-4-9(12)14-8;7-6-3-1-2-5(4-9)8-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2-11,15H,12-14H2,1H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*2-4,7,13H,5-6H2,1H3;1-4H;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;
InChIKeyHAWGDSFZBOAFMF-ZJJSTRHBSA-N
MW2752.12 g/mol
LogP9.81
Rot. Bonds11

About CID 158424358

CID 158424358 (PubChem CID 158424358) has the molecular formula C76H72F6N24O6S38 and a molecular weight of 2752.12 g/mol.

Molecular Properties

Compound NameCID 158424358
PubChem CID158424358
Molecular FormulaC76H72F6N24O6S38
Molecular Weight2752.12 g/mol
Exact Mass2747.55
IUPAC Name—
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cccc(F)n3)n21.CC1CNCc2nnc(-c3cccc(F)n3)n21.CC1CNCc2nnc(-c3cccc(F)n3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1cccc(F)n1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H]
InChIInChI=1S/C27H21F2N7O2.C16H11FN2O3.2C11H12FN5.C6H4FNO.C5H8N4.S38.2H2/c1-15-13-35(14-24-32-33-25(36(15)24)21-7-4-8-23(29)30-21)27(38)19-11-16(9-10-20(19)28)12-22-17-5-2-3-6-18(17)26(37)34-31-22;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-7-5-13-6-10-15-16-11(17(7)10)8-3-2-4-9(12)14-8;7-6-3-1-2-5(4-9)8-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2-11,15H,12-14H2,1H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*2-4,7,13H,5-6H2,1H3;1-4H;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;
InChIKeyHAWGDSFZBOAFMF-ZJJSTRHBSA-N
XLogP9.81
TPSA397.76 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002752.12
LogP ≤ 59.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158424358?
The IUPAC name of CID 158424358 (CID 158424358) is not available.
What is the SMILES notation for CID 158424358?
The canonical SMILES for CID 158424358 is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cccc(F)n3)n21.CC1CNCc2nnc(-c3cccc(F)n3)n21.CC1CNCc2nnc(-c3cccc(F)n3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1cccc(F)n1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H][2H].[H][H].
What is the InChIKey of CID 158424358?
The InChIKey is HAWGDSFZBOAFMF-ZJJSTRHBSA-N. The full InChI is InChI=1S/C27H21F2N7O2.C16H11FN2O3.2C11H12FN5.C6H4FNO.C5H8N4.S38.2H2/c1-15-13-35(14-24-32-33-25(36(15)24)21-7-4-8-23(29)30-21)27(38)19-11-16(9-10-20(19)28)12-22-17-5-2-3-6-18(17)26(37)34-31-22;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*1-7-5-13-6-10-15-16-11(17(7)10)8-3-2-4-9(12)14-8;7-6-3-1-2-5(4-9)8-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2-11,15H,12-14H2,1H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*2-4,7,13H,5-6H2,1H3;1-4H;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;.
What are the key properties of CID 158424358?
CID 158424358 has a molecular weight of 2752.12 g/mol, XLogP of 9.81, 11 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158424358 is sourced from PubChem (CID 158424358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).