CID 158832905

C80H84F2N24O6S37 — CID 158832905

IUPAC—
SMILESCc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1.Cc1cccc(-c2nnc3n2C(C)CNC3)n1.Cc1cccc(-c2nnc3n2C(C)CNC3)n1.Cc1cccc(C=O)n1.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.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/C28H24FN7O2.C16H11FN2O3.2C12H15N5.C7H7NO.C5H8N4.S37.2H2/c1-16-6-5-9-23(30-16)26-33-32-25-15-35(14-17(2)36(25)26)28(38)21-12-18(10-11-22(21)29)13-24-19-7-3-4-8-20(19)27(37)34-31-24;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*1-8-4-3-5-10(14-8)12-16-15-11-7-13-6-9(2)17(11)12;1-6-3-2-4-7(5-9)8-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-12,17H,13-15H2,1-2H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*3-5,9,13H,6-7H2,1-2H3;2-5H,1H3;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;
InChIKeyIXGQSZVPIBLIIM-ZJJSTRHBSA-N
MW2704.20 g/mol
LogP10.48
Rot. Bonds11

About CID 158832905

CID 158832905 (PubChem CID 158832905) has the molecular formula C80H84F2N24O6S37 and a molecular weight of 2704.20 g/mol.

Molecular Properties

Compound NameCID 158832905
PubChem CID158832905
Molecular FormulaC80H84F2N24O6S37
Molecular Weight2704.20 g/mol
Exact Mass2699.68
IUPAC Name—
SMILESCc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1.Cc1cccc(-c2nnc3n2C(C)CNC3)n1.Cc1cccc(-c2nnc3n2C(C)CNC3)n1.Cc1cccc(C=O)n1.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.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/C28H24FN7O2.C16H11FN2O3.2C12H15N5.C7H7NO.C5H8N4.S37.2H2/c1-16-6-5-9-23(30-16)26-33-32-25-15-35(14-17(2)36(25)26)28(38)21-12-18(10-11-22(21)29)13-24-19-7-3-4-8-20(19)27(37)34-31-24;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*1-8-4-3-5-10(14-8)12-16-15-11-7-13-6-9(2)17(11)12;1-6-3-2-4-7(5-9)8-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-12,17H,13-15H2,1-2H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*3-5,9,13H,6-7H2,1-2H3;2-5H,1H3;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;
InChIKeyIXGQSZVPIBLIIM-ZJJSTRHBSA-N
XLogP10.48
TPSA397.76 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002704.20
LogP ≤ 510.48
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 158832905?
The IUPAC name of CID 158832905 (CID 158832905) is not available.
What is the SMILES notation for CID 158832905?
The canonical SMILES for CID 158832905 is Cc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1.Cc1cccc(-c2nnc3n2C(C)CNC3)n1.Cc1cccc(-c2nnc3n2C(C)CNC3)n1.Cc1cccc(C=O)n1.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.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 158832905?
The InChIKey is IXGQSZVPIBLIIM-ZJJSTRHBSA-N. The full InChI is InChI=1S/C28H24FN7O2.C16H11FN2O3.2C12H15N5.C7H7NO.C5H8N4.S37.2H2/c1-16-6-5-9-23(30-16)26-33-32-25-15-35(14-17(2)36(25)26)28(38)21-12-18(10-11-22(21)29)13-24-19-7-3-4-8-20(19)27(37)34-31-24;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*1-8-4-3-5-10(14-8)12-16-15-11-7-13-6-9(2)17(11)12;1-6-3-2-4-7(5-9)8-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h3-12,17H,13-15H2,1-2H3,(H,34,37);1-7H,8H2,(H,19,20)(H,21,22);2*3-5,9,13H,6-7H2,1-2H3;2-5H,1H3;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;.
What are the key properties of CID 158832905?
CID 158832905 has a molecular weight of 2704.20 g/mol, XLogP of 10.48, 11 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158832905 is sourced from PubChem (CID 158832905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).