CID 158220750

About CID 158220750

CID 158220750 (PubChem CID 158220750) has the molecular formula C84H84B11F2O39S5-5 and a molecular weight of 2034.82 g/mol.

Molecular Properties

Compound Name	CID 158220750
PubChem CID	158220750
Molecular Formula	C84H84B11F2O39S5-5
Molecular Weight	2034.82 g/mol
Exact Mass	2035.42
IUPAC Name	—
SMILES	[B]Cc1c(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1CC2CCC1C2.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1CCCCC1
InChI	InChI=1S/C19H19BO9S.C18H21BO7S.C17H21BO7S.C16H14B4F2O9S.C14H14B4O7S/c20-8-10-2-1-9(17(21)27-3-4-30(24,25)26)6-13(10)28-18(22)15-11-5-12-14(7-11)29-19(23)16(12)15;19-10-14-4-3-13(17(20)25-5-6-27(22,23)24)9-16(14)26-18(21)15-8-11-1-2-12(15)7-11;18-11-14-7-6-13(16(19)24-8-9-26(21,22)23)10-15(14)25-17(20)12-4-2-1-3-5-12;17-1-7-8(2-18)10(4-20)13(12(14(24)25)9(7)3-19)15(26)30-5-11(23)31-6-16(21,22)32(27,28)29;15-3-7-8(4-16)10(6-18)12(11(13(19)20)9(7)5-17)14(21)25-1-2-26(22,23)24/h1-2,6,11-12,14-16H,3-5,7-8H2,(H,24,25,26);3-4,9,11-12,15H,1-2,5-8,10H2,(H,22,23,24);6-7,10,12H,1-5,8-9,11H2,(H,21,22,23);1-6H2,(H,24,25)(H,27,28,29);1-6H2,(H,19,20)(H,22,23,24)/p-5
InChIKey	DFEJOYMOPRNWJF-UHFFFAOYSA-I
XLogP	0.76
TPSA	623.60 Å²
H-Bond Donors	2
H-Bond Acceptors	37
Rotatable Bonds	41
Heavy Atoms	141
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2034.82
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158220750?

The IUPAC name of CID 158220750 (CID 158220750) is not available.

What is the SMILES notation for CID 158220750?

The canonical SMILES for CID 158220750 is [B]Cc1c(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1CC2CCC1C2.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1CCCCC1.

What is the InChIKey of CID 158220750?

The InChIKey is DFEJOYMOPRNWJF-UHFFFAOYSA-I. The full InChI is InChI=1S/C19H19BO9S.C18H21BO7S.C17H21BO7S.C16H14B4F2O9S.C14H14B4O7S/c20-8-10-2-1-9(17(21)27-3-4-30(24,25)26)6-13(10)28-18(22)15-11-5-12-14(7-11)29-19(23)16(12)15;19-10-14-4-3-13(17(20)25-5-6-27(22,23)24)9-16(14)26-18(21)15-8-11-1-2-12(15)7-11;18-11-14-7-6-13(16(19)24-8-9-26(21,22)23)10-15(14)25-17(20)12-4-2-1-3-5-12;17-1-7-8(2-18)10(4-20)13(12(14(24)25)9(7)3-19)15(26)30-5-11(23)31-6-16(21,22)32(27,28)29;15-3-7-8(4-16)10(6-18)12(11(13(19)20)9(7)5-17)14(21)25-1-2-26(22,23)24/h1-2,6,11-12,14-16H,3-5,7-8H2,(H,24,25,26);3-4,9,11-12,15H,1-2,5-8,10H2,(H,22,23,24);6-7,10,12H,1-5,8-9,11H2,(H,21,22,23);1-6H2,(H,24,25)(H,27,28,29);1-6H2,(H,19,20)(H,22,23,24)/p-5.

What are the key properties of CID 158220750?

CID 158220750 has a molecular weight of 2034.82 g/mol, XLogP of 0.76, 41 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158220750 is sourced from PubChem (CID 158220750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).