CID 158706440

C84H75BF3IN3O16S3 — CID 158706440

IUPAC—
SMILESCCCOc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.COc1cc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)ccc1OCCO.C[B]I
InChIInChI=1S/C28H26FNO5S.C28H24FNO5S.C27H22FNO6S.CH3BI/c2*1-3-13-34-22-11-7-16(14-24(22)33-2)20(31)9-10-21(32)19-8-12-23-27(30-19)26-17-5-4-6-18(29)28(17)36-25(26)15-35-23;1-33-23-13-15(5-9-21(23)34-12-11-30)19(31)7-8-20(32)18-6-10-22-26(29-18)25-16-3-2-4-17(28)27(16)36-24(25)14-35-22;1-2-3/h4-8,11-12,14,21,32H,3,9-10,13,15H2,1-2H3;4-8,11-12,14H,3,9-10,13,15H2,1-2H3;2-6,9-10,13,30H,7-8,11-12,14H2,1H3;1H3
InChIKeyNSWVWHTTWKENJH-UHFFFAOYSA-N
MW1673.44 g/mol
LogP19.44
Rot. Bonds27

About CID 158706440

CID 158706440 (PubChem CID 158706440) has the molecular formula C84H75BF3IN3O16S3 and a molecular weight of 1673.44 g/mol.

Molecular Properties

Compound NameCID 158706440
PubChem CID158706440
Molecular FormulaC84H75BF3IN3O16S3
Molecular Weight1673.44 g/mol
Exact Mass1672.34
IUPAC Name—
SMILESCCCOc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.COc1cc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)ccc1OCCO.C[B]I
InChIInChI=1S/C28H26FNO5S.C28H24FNO5S.C27H22FNO6S.CH3BI/c2*1-3-13-34-22-11-7-16(14-24(22)33-2)20(31)9-10-21(32)19-8-12-23-27(30-19)26-17-5-4-6-18(29)28(17)36-25(26)15-35-23;1-33-23-13-15(5-9-21(23)34-12-11-30)19(31)7-8-20(32)18-6-10-22-26(29-18)25-16-3-2-4-17(28)27(16)36-24(25)14-35-22;1-2-3/h4-8,11-12,14,21,32H,3,9-10,13,15H2,1-2H3;4-8,11-12,14H,3,9-10,13,15H2,1-2H3;2-6,9-10,13,30H,7-8,11-12,14H2,1H3;1H3
InChIKeyNSWVWHTTWKENJH-UHFFFAOYSA-N
XLogP19.44
TPSA247.55 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.44
LogP ≤ 519.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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 158706440?
The IUPAC name of CID 158706440 (CID 158706440) is not available.
What is the SMILES notation for CID 158706440?
The canonical SMILES for CID 158706440 is CCCOc1ccc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.CCCOc1ccc(C(=O)CCC(O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.COc1cc(C(=O)CCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)ccc1OCCO.C[B]I.
What is the InChIKey of CID 158706440?
The InChIKey is NSWVWHTTWKENJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5S.C28H24FNO5S.C27H22FNO6S.CH3BI/c2*1-3-13-34-22-11-7-16(14-24(22)33-2)20(31)9-10-21(32)19-8-12-23-27(30-19)26-17-5-4-6-18(29)28(17)36-25(26)15-35-23;1-33-23-13-15(5-9-21(23)34-12-11-30)19(31)7-8-20(32)18-6-10-22-26(29-18)25-16-3-2-4-17(28)27(16)36-24(25)14-35-22;1-2-3/h4-8,11-12,14,21,32H,3,9-10,13,15H2,1-2H3;4-8,11-12,14H,3,9-10,13,15H2,1-2H3;2-6,9-10,13,30H,7-8,11-12,14H2,1H3;1H3.
What are the key properties of CID 158706440?
CID 158706440 has a molecular weight of 1673.44 g/mol, XLogP of 19.44, 27 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158706440 is sourced from PubChem (CID 158706440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).