CID 158633081

C65H55B9F9O28S3-3 — CID 158633081

IUPAC—

SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1

InChIInChI=1S/2C22H20B3F3O9S.C21H18B3F3O10S/c23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(17)21(31)37-18(12)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(21(31)37-18(12)17)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;22-3-7-1-8(4-23)10(5-24)9(2-7)18(28)36-16-14-12(13-15(35-14)17(16)37-20(13)30)19(29)34-11(21(25,26)27)6-38(31,32)33/h2*1-2,11-12,14-18H,3-7H2,(H,32,33,34);1-2,11-17H,3-6H2,(H,31,32,33)/p-3

InChIKeyOADQBFPKUPSCTF-UHFFFAOYSA-K

MW1648.62 g/mol

LogP-0.74

Rot. Bonds27

About CID 158633081

CID 158633081 (PubChem CID 158633081) has the molecular formula C65H55B9F9O28S3-3 and a molecular weight of 1648.62 g/mol.

Molecular Properties

Compound Name	CID 158633081
PubChem CID	158633081
Molecular Formula	C65H55B9F9O28S3-3
Molecular Weight	1648.62 g/mol
Exact Mass	1649.28
IUPAC Name	—
SMILES	[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChI	InChI=1S/2C22H20B3F3O9S.C21H18B3F3O10S/c23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(17)21(31)37-18(12)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(21(31)37-18(12)17)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;22-3-7-1-8(4-23)10(5-24)9(2-7)18(28)36-16-14-12(13-15(35-14)17(16)37-20(13)30)19(29)34-11(21(25,26)27)6-38(31,32)33/h2*1-2,11-12,14-18H,3-7H2,(H,32,33,34);1-2,11-17H,3-6H2,(H,31,32,33)/p-3
InChIKey	OADQBFPKUPSCTF-UHFFFAOYSA-K
XLogP	-0.74
TPSA	417.53 Å²
H-Bond Donors
H-Bond Acceptors	28
Rotatable Bonds	27
Heavy Atoms	114
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1648.62
LogP ≤ 5	-0.74
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158633081?

The IUPAC name of CID 158633081 (CID 158633081) is not available.

What is the SMILES notation for CID 158633081?

The canonical SMILES for CID 158633081 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.

What is the InChIKey of CID 158633081?

The InChIKey is OADQBFPKUPSCTF-UHFFFAOYSA-K. The full InChI is InChI=1S/2C22H20B3F3O9S.C21H18B3F3O10S/c23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(17)21(31)37-18(12)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(21(31)37-18(12)17)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;22-3-7-1-8(4-23)10(5-24)9(2-7)18(28)36-16-14-12(13-15(35-14)17(16)37-20(13)30)19(29)34-11(21(25,26)27)6-38(31,32)33/h2*1-2,11-12,14-18H,3-7H2,(H,32,33,34);1-2,11-17H,3-6H2,(H,31,32,33)/p-3.

What are the key properties of CID 158633081?

CID 158633081 has a molecular weight of 1648.62 g/mol, XLogP of -0.74, 27 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158633081 is sourced from PubChem (CID 158633081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).