CID 158783900

C76H72F6N24O6S35 — CID 158783900

IUPAC—
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccc(F)cn3)n21.CC1CNCc2nnc(-c3ccc(F)cn3)n21.CC1CNCc2nnc(-c3ccc(F)cn3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ccc(F)cn1.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.S35.2H2/c1-15-13-35(14-24-32-33-25(36(15)24)22-9-7-17(28)12-30-22)27(38)20-10-16(6-8-21(20)29)11-23-18-4-2-3-5-19(18)26(37)34-31-23;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*1-7-4-13-6-10-15-16-11(17(7)10)9-3-2-8(12)5-14-9;7-5-1-2-6(4-9)8-3-5;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2-10,12,15H,11,13-14H2,1H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*2-3,5,7,13H,4,6H2,1H3;1-4H;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;
InChIKeyIRKXRKPCRFRXNN-ZJJSTRHBSA-N
MW2655.92 g/mol
LogP9.81
Rot. Bonds11

About CID 158783900

CID 158783900 (PubChem CID 158783900) has the molecular formula C76H72F6N24O6S35 and a molecular weight of 2655.92 g/mol.

Molecular Properties

Compound NameCID 158783900
PubChem CID158783900
Molecular FormulaC76H72F6N24O6S35
Molecular Weight2655.92 g/mol
Exact Mass2651.63
IUPAC Name—
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccc(F)cn3)n21.CC1CNCc2nnc(-c3ccc(F)cn3)n21.CC1CNCc2nnc(-c3ccc(F)cn3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ccc(F)cn1.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.S35.2H2/c1-15-13-35(14-24-32-33-25(36(15)24)22-9-7-17(28)12-30-22)27(38)20-10-16(6-8-21(20)29)11-23-18-4-2-3-5-19(18)26(37)34-31-23;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*1-7-4-13-6-10-15-16-11(17(7)10)9-3-2-8(12)5-14-9;7-5-1-2-6(4-9)8-3-5;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2-10,12,15H,11,13-14H2,1H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*2-3,5,7,13H,4,6H2,1H3;1-4H;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;
InChIKeyIRKXRKPCRFRXNN-ZJJSTRHBSA-N
XLogP9.81
TPSA397.76 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002655.92
LogP ≤ 59.81
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 158783900?
The IUPAC name of CID 158783900 (CID 158783900) is not available.
What is the SMILES notation for CID 158783900?
The canonical SMILES for CID 158783900 is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccc(F)cn3)n21.CC1CNCc2nnc(-c3ccc(F)cn3)n21.CC1CNCc2nnc(-c3ccc(F)cn3)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=Cc1ccc(F)cn1.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 158783900?
The InChIKey is IRKXRKPCRFRXNN-ZJJSTRHBSA-N. The full InChI is InChI=1S/C27H21F2N7O2.C16H11FN2O3.2C11H12FN5.C6H4FNO.C5H8N4.S35.2H2/c1-15-13-35(14-24-32-33-25(36(15)24)22-9-7-17(28)12-30-22)27(38)20-10-16(6-8-21(20)29)11-23-18-4-2-3-5-19(18)26(37)34-31-23;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*1-7-4-13-6-10-15-16-11(17(7)10)9-3-2-8(12)5-14-9;7-5-1-2-6(4-9)8-3-5;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h2-10,12,15H,11,13-14H2,1H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*2-3,5,7,13H,4,6H2,1H3;1-4H;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;.
What are the key properties of CID 158783900?
CID 158783900 has a molecular weight of 2655.92 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 158783900 is sourced from PubChem (CID 158783900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).