CID 157117597

C71H73BF3IN17O10 — CID 157117597

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccc(F)cc4)cc3)c12.Nc1ncnc2n[nH]c(I)c12.O[B]Oc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN6O3.C17H12FN5O.C12H9BFO3.C10H19NO3.C5H4IN5/c1-27(2,3)37-26(35)33-14-4-5-19(15-33)34-25-22(24(29)30-16-31-25)23(32-34)17-6-10-20(11-7-17)36-21-12-8-18(28)9-13-21;18-11-3-7-13(8-4-11)24-12-5-1-10(2-6-12)15-14-16(19)20-9-21-17(14)23-22-15;14-9-1-3-10(4-2-9)16-11-5-7-12(8-6-11)17-13-15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-3-2-4(7)8-1-9-5(2)11-10-3/h6-13,16,19H,4-5,14-15H2,1-3H3,(H2,29,30,31);1-9H,(H3,19,20,21,22,23);1-8,15H;8,12H,4-7H2,1-3H3;1H,(H3,7,8,9,10,11)
InChIKeyMGTIASRBSHFPCI-UHFFFAOYSA-N
MW1519.18 g/mol
LogP13.55
Rot. Bonds11

About CID 157117597

CID 157117597 (PubChem CID 157117597) has the molecular formula C71H73BF3IN17O10 and a molecular weight of 1519.18 g/mol.

Molecular Properties

Compound NameCID 157117597
PubChem CID157117597
Molecular FormulaC71H73BF3IN17O10
Molecular Weight1519.18 g/mol
Exact Mass1518.48
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccc(F)cc4)cc3)c12.Nc1ncnc2n[nH]c(I)c12.O[B]Oc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN6O3.C17H12FN5O.C12H9BFO3.C10H19NO3.C5H4IN5/c1-27(2,3)37-26(35)33-14-4-5-19(15-33)34-25-22(24(29)30-16-31-25)23(32-34)17-6-10-20(11-7-17)36-21-12-8-18(28)9-13-21;18-11-3-7-13(8-4-11)24-12-5-1-10(2-6-12)15-14-16(19)20-9-21-17(14)23-22-15;14-9-1-3-10(4-2-9)16-11-5-7-12(8-6-11)17-13-15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-3-2-4(7)8-1-9-5(2)11-10-3/h6-13,16,19H,4-5,14-15H2,1-3H3,(H2,29,30,31);1-9H,(H3,19,20,21,22,23);1-8,15H;8,12H,4-7H2,1-3H3;1H,(H3,7,8,9,10,11)
InChIKeyMGTIASRBSHFPCI-UHFFFAOYSA-N
XLogP13.55
TPSA367.04 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001519.18
LogP ≤ 513.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157117597?
The IUPAC name of CID 157117597 (CID 157117597) is not available.
What is the SMILES notation for CID 157117597?
The canonical SMILES for CID 157117597 is CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccc(F)cc4)cc3)c12.Nc1ncnc2n[nH]c(I)c12.O[B]Oc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of CID 157117597?
The InChIKey is MGTIASRBSHFPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3.C17H12FN5O.C12H9BFO3.C10H19NO3.C5H4IN5/c1-27(2,3)37-26(35)33-14-4-5-19(15-33)34-25-22(24(29)30-16-31-25)23(32-34)17-6-10-20(11-7-17)36-21-12-8-18(28)9-13-21;18-11-3-7-13(8-4-11)24-12-5-1-10(2-6-12)15-14-16(19)20-9-21-17(14)23-22-15;14-9-1-3-10(4-2-9)16-11-5-7-12(8-6-11)17-13-15;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-3-2-4(7)8-1-9-5(2)11-10-3/h6-13,16,19H,4-5,14-15H2,1-3H3,(H2,29,30,31);1-9H,(H3,19,20,21,22,23);1-8,15H;8,12H,4-7H2,1-3H3;1H,(H3,7,8,9,10,11).
What are the key properties of CID 157117597?
CID 157117597 has a molecular weight of 1519.18 g/mol, XLogP of 13.55, 11 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157117597 is sourced from PubChem (CID 157117597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).