CID 158657952

C76H72F6N24O6S33 — CID 158657952

IUPAC—
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ncccc3F)n21.CC1CNCc2nnc(-c3ncccc3F)n21.CC1CNCc2nnc(-c3ncccc3F)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ncccc1F.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.S33.2H2/c1-15-13-35(14-23-32-33-25(36(15)23)24-21(29)7-4-10-30-24)27(38)19-11-16(8-9-20(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*1-7-5-13-6-9-15-16-11(17(7)9)10-8(12)3-2-4-14-10;7-5-2-1-3-8-6(5)4-9;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/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;
InChIKeyICJPZMUHVNLMHE-ZJJSTRHBSA-N
MW2591.79 g/mol
LogP9.82
Rot. Bonds11

About CID 158657952

CID 158657952 (PubChem CID 158657952) has the molecular formula C76H72F6N24O6S33 and a molecular weight of 2591.79 g/mol.

Molecular Properties

Compound NameCID 158657952
PubChem CID158657952
Molecular FormulaC76H72F6N24O6S33
Molecular Weight2591.79 g/mol
Exact Mass2587.69
IUPAC Name—
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ncccc3F)n21.CC1CNCc2nnc(-c3ncccc3F)n21.CC1CNCc2nnc(-c3ncccc3F)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ncccc1F.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.S33.2H2/c1-15-13-35(14-23-32-33-25(36(15)23)24-21(29)7-4-10-30-24)27(38)19-11-16(8-9-20(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*1-7-5-13-6-9-15-16-11(17(7)9)10-8(12)3-2-4-14-10;7-5-2-1-3-8-6(5)4-9;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/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;
InChIKeyICJPZMUHVNLMHE-ZJJSTRHBSA-N
XLogP9.82
TPSA397.76 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002591.79
LogP ≤ 59.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'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 158657952?
The IUPAC name of CID 158657952 (CID 158657952) is not available.
What is the SMILES notation for CID 158657952?
The canonical SMILES for CID 158657952 is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ncccc3F)n21.CC1CNCc2nnc(-c3ncccc3F)n21.CC1CNCc2nnc(-c3ncccc3F)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ncccc1F.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 158657952?
The InChIKey is ICJPZMUHVNLMHE-ZJJSTRHBSA-N. The full InChI is InChI=1S/C27H21F2N7O2.C16H11FN2O3.2C11H12FN5.C6H4FNO.C5H8N4.S33.2H2/c1-15-13-35(14-23-32-33-25(36(15)23)24-21(29)7-4-10-30-24)27(38)19-11-16(8-9-20(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*1-7-5-13-6-9-15-16-11(17(7)9)10-8(12)3-2-4-14-10;7-5-2-1-3-8-6(5)4-9;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/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 158657952?
CID 158657952 has a molecular weight of 2591.79 g/mol, XLogP of 9.82, 11 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158657952 is sourced from PubChem (CID 158657952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).