CID 167575178

C72H72B9F8O21S3-3 — CID 167575178

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc3c2)c(C[B])c1
InChIInChI=1S/C24H28B3F3O7S.C24H18B3F3O7S.C24H29B3F2O7S/c2*25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35;1-13(24(28,29)37(32,33)34)35-22(30)19-6-2-5-18-17(19)4-3-7-20(18)23(31)36-21-15(11-26)8-14(10-25)9-16(21)12-27/h5-6,14-17,20H,1-4,7-12H2,(H,33,34,35);1-8,20H,9-12H2,(H,33,34,35);8-9,13,17-20H,2-7,10-12H2,1H3,(H,32,33,34)/p-3
InChIKeyRUAOADIXRCDRMR-UHFFFAOYSA-K
MW1618.84 g/mol
LogP7.65
Rot. Bonds27

About CID 167575178

CID 167575178 (PubChem CID 167575178) has the molecular formula C72H72B9F8O21S3-3 and a molecular weight of 1618.84 g/mol.

Molecular Properties

Compound NameCID 167575178
PubChem CID167575178
Molecular FormulaC72H72B9F8O21S3-3
Molecular Weight1618.84 g/mol
Exact Mass1619.45
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc3c2)c(C[B])c1
InChIInChI=1S/C24H28B3F3O7S.C24H18B3F3O7S.C24H29B3F2O7S/c2*25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35;1-13(24(28,29)37(32,33)34)35-22(30)19-6-2-5-18-17(19)4-3-7-20(18)23(31)36-21-15(11-26)8-14(10-25)9-16(21)12-27/h5-6,14-17,20H,1-4,7-12H2,(H,33,34,35);1-8,20H,9-12H2,(H,33,34,35);8-9,13,17-20H,2-7,10-12H2,1H3,(H,32,33,34)/p-3
InChIKeyRUAOADIXRCDRMR-UHFFFAOYSA-K
XLogP7.65
TPSA329.40 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.84
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167575178?
The IUPAC name of CID 167575178 (CID 167575178) is not available.
What is the SMILES notation for CID 167575178?
The canonical SMILES for CID 167575178 is [B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc3c2)c(C[B])c1.
What is the InChIKey of CID 167575178?
The InChIKey is RUAOADIXRCDRMR-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H28B3F3O7S.C24H18B3F3O7S.C24H29B3F2O7S/c2*25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35;1-13(24(28,29)37(32,33)34)35-22(30)19-6-2-5-18-17(19)4-3-7-20(18)23(31)36-21-15(11-26)8-14(10-25)9-16(21)12-27/h5-6,14-17,20H,1-4,7-12H2,(H,33,34,35);1-8,20H,9-12H2,(H,33,34,35);8-9,13,17-20H,2-7,10-12H2,1H3,(H,32,33,34)/p-3.
What are the key properties of CID 167575178?
CID 167575178 has a molecular weight of 1618.84 g/mol, XLogP of 7.65, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167575178 is sourced from PubChem (CID 167575178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).