CID 158745522

C76H96F2N20O14S17 — CID 158745522

IUPAC—
SMILESCC1(C)OCC(C=O)O1.CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)O3)n21.CC1CNCc2nnc(C3COC(C)(C)O3)n21.CC1CNCc2nnc(C3COC(C)(C)O3)n21.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.[2H][2H].[H][H]
InChIInChI=1S/C27H27FN6O4.C16H11FN2O3.2C11H18N4O2.C6H10O3.C5H8N4.S17.2H2/c1-15-12-33(13-23-30-31-24(34(15)23)22-14-37-27(2,3)38-22)26(36)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(35)32-29-21;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*1-7-4-12-5-9-13-14-10(15(7)9)8-6-16-11(2,3)17-8;1-6(2)8-4-5(3-7)9-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h4-10,15,22H,11-14H2,1-3H3,(H,32,35);1-7H,8H2,(H,19,20)(H,21,22);2*7-8,12H,4-6H2,1-3H3;3,5H,4H2,1-2H3;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;
InChIKeyIMVKSYDMDOERCV-ZJJSTRHBSA-N
MW2098.88 g/mol
LogP8.03
Rot. Bonds11

About CID 158745522

CID 158745522 (PubChem CID 158745522) has the molecular formula C76H96F2N20O14S17 and a molecular weight of 2098.88 g/mol.

Molecular Properties

Compound NameCID 158745522
PubChem CID158745522
Molecular FormulaC76H96F2N20O14S17
Molecular Weight2098.88 g/mol
Exact Mass2096.28
IUPAC Name—
SMILESCC1(C)OCC(C=O)O1.CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)O3)n21.CC1CNCc2nnc(C3COC(C)(C)O3)n21.CC1CNCc2nnc(C3COC(C)(C)O3)n21.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.[2H][2H].[H][H]
InChIInChI=1S/C27H27FN6O4.C16H11FN2O3.2C11H18N4O2.C6H10O3.C5H8N4.S17.2H2/c1-15-12-33(13-23-30-31-24(34(15)23)22-14-37-27(2,3)38-22)26(36)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(35)32-29-21;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*1-7-4-12-5-9-13-14-10(15(7)9)8-6-16-11(2,3)17-8;1-6(2)8-4-5(3-7)9-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h4-10,15,22H,11-14H2,1-3H3,(H,32,35);1-7H,8H2,(H,19,20)(H,21,22);2*7-8,12H,4-6H2,1-3H3;3,5H,4H2,1-2H3;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;
InChIKeyIMVKSYDMDOERCV-ZJJSTRHBSA-N
XLogP8.03
TPSA420.04 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds11
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002098.88
LogP ≤ 58.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

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 158745522?
The IUPAC name of CID 158745522 (CID 158745522) is not available.
What is the SMILES notation for CID 158745522?
The canonical SMILES for CID 158745522 is CC1(C)OCC(C=O)O1.CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)O3)n21.CC1CNCc2nnc(C3COC(C)(C)O3)n21.CC1CNCc2nnc(C3COC(C)(C)O3)n21.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.[2H][2H].[H][H].
What is the InChIKey of CID 158745522?
The InChIKey is IMVKSYDMDOERCV-ZJJSTRHBSA-N. The full InChI is InChI=1S/C27H27FN6O4.C16H11FN2O3.2C11H18N4O2.C6H10O3.C5H8N4.S17.2H2/c1-15-12-33(13-23-30-31-24(34(15)23)22-14-37-27(2,3)38-22)26(36)19-10-16(8-9-20(19)28)11-21-17-6-4-5-7-18(17)25(35)32-29-21;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*1-7-4-12-5-9-13-14-10(15(7)9)8-6-16-11(2,3)17-8;1-6(2)8-4-5(3-7)9-6;1-4-2-7-3-5(8-4)9-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h4-10,15,22H,11-14H2,1-3H3,(H,32,35);1-7H,8H2,(H,19,20)(H,21,22);2*7-8,12H,4-6H2,1-3H3;3,5H,4H2,1-2H3;2-3H,6H2,1H3,(H,8,9);;2*1H/i;;;;;;;1+1D;.
What are the key properties of CID 158745522?
CID 158745522 has a molecular weight of 2098.88 g/mol, XLogP of 8.03, 11 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158745522 is sourced from PubChem (CID 158745522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).