CID 157407790

C84H72B12F10O28S4-4 — CID 157407790

IUPAC—

SMILES[B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)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

InChIInChI=1S/C24H26B3F3O7S.C24H19B3F2O7S.C20H16B3F3O7S.C16H15B3F2O7S/c25-8-13-2-16(9-26)19(17(3-13)10-27)37-21(32)23-6-14-1-15(7-23)5-22(4-14,12-23)20(31)36-18(24(28,29)30)11-38(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;21-7-11-5-14(8-22)17(15(6-11)9-23)33-19(28)13-3-1-12(2-4-13)18(27)32-16(20(24,25)26)10-34(29,30)31;1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19/h2-3,14-15,18H,1,4-12H2,(H,33,34,35);2-9,13H,10-12H2,1H3,(H,32,33,34);1-6,16H,7-10H2,(H,29,30,31);2-5,9H,6-8H2,1H3,(H,24,25,26)/p-4/b;;;3-2-

InChIKeyOMRKGODUTOERKN-VQODOQRZSA-J

MW1977.46 g/mol

LogP6.72

Rot. Bonds36

About CID 157407790

CID 157407790 (PubChem CID 157407790) has the molecular formula C84H72B12F10O28S4-4 and a molecular weight of 1977.46 g/mol.

Molecular Properties

Compound Name	CID 157407790
PubChem CID	157407790
Molecular Formula	C84H72B12F10O28S4-4
Molecular Weight	1977.46 g/mol
Exact Mass	1978.41
IUPAC Name	—
SMILES	[B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)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
InChI	InChI=1S/C24H26B3F3O7S.C24H19B3F2O7S.C20H16B3F3O7S.C16H15B3F2O7S/c25-8-13-2-16(9-26)19(17(3-13)10-27)37-21(32)23-6-14-1-15(7-23)5-22(4-14,12-23)20(31)36-18(24(28,29)30)11-38(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;21-7-11-5-14(8-22)17(15(6-11)9-23)33-19(28)13-3-1-12(2-4-13)18(27)32-16(20(24,25)26)10-34(29,30)31;1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19/h2-3,14-15,18H,1,4-12H2,(H,33,34,35);2-9,13H,10-12H2,1H3,(H,32,33,34);1-6,16H,7-10H2,(H,29,30,31);2-5,9H,6-8H2,1H3,(H,24,25,26)/p-4/b;;;3-2-
InChIKey	OMRKGODUTOERKN-VQODOQRZSA-J
XLogP	6.72
TPSA	439.20 Å²
H-Bond Donors
H-Bond Acceptors	28
Rotatable Bonds	36
Heavy Atoms	138
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.46
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157407790?

The IUPAC name of CID 157407790 (CID 157407790) is not available.

What is the SMILES notation for CID 157407790?

The canonical SMILES for CID 157407790 is [B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)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.

What is the InChIKey of CID 157407790?

The InChIKey is OMRKGODUTOERKN-VQODOQRZSA-J. The full InChI is InChI=1S/C24H26B3F3O7S.C24H19B3F2O7S.C20H16B3F3O7S.C16H15B3F2O7S/c25-8-13-2-16(9-26)19(17(3-13)10-27)37-21(32)23-6-14-1-15(7-23)5-22(4-14,12-23)20(31)36-18(24(28,29)30)11-38(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;21-7-11-5-14(8-22)17(15(6-11)9-23)33-19(28)13-3-1-12(2-4-13)18(27)32-16(20(24,25)26)10-34(29,30)31;1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19/h2-3,14-15,18H,1,4-12H2,(H,33,34,35);2-9,13H,10-12H2,1H3,(H,32,33,34);1-6,16H,7-10H2,(H,29,30,31);2-5,9H,6-8H2,1H3,(H,24,25,26)/p-4/b;;;3-2-.

What are the key properties of CID 157407790?

CID 157407790 has a molecular weight of 1977.46 g/mol, XLogP of 6.72, 36 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157407790 is sourced from PubChem (CID 157407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).