CID 157263584

C108H111BBrF8N8O14 — CID 157263584

IUPAC—
SMILESC.C.C.C.C.C=CO[B]O.C=Cc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(O)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.COC(=O)c1cc(F)c(-c2nn(Cc3c(C)cccc3Br)c3cccc(F)c23)cc1OC
InChIInChI=1S/C26H24F2N2O3.C26H22F2N2O3.C25H22F2N2O3.C24H19BrF2N2O3.C2H4BO2.5CH4/c2*1-5-16-9-6-8-15(2)19(16)14-30-22-11-7-10-20(27)24(22)25(29-30)17-13-23(32-3)18(12-21(17)28)26(31)33-4;1-4-15-8-5-7-14(2)18(15)13-29-21-10-6-9-19(26)23(21)24(28-29)16-12-22(30)17(11-20(16)27)25(31)32-3;1-13-6-4-7-17(25)16(13)12-29-20-9-5-8-18(26)22(20)23(28-29)14-11-21(31-2)15(10-19(14)27)24(30)32-3;1-2-5-3-4;;;;;/h6-13H,5,14H2,1-4H3;5-13H,1,14H2,2-4H3;5-12,30H,4,13H2,1-3H3;4-11H,12H2,1-3H3;2,4H,1H2;5*1H4
InChIKeyJTBDCSUCPVCFKT-UHFFFAOYSA-N
MW1987.82 g/mol
LogP25.61
Rot. Bonds24

About CID 157263584

CID 157263584 (PubChem CID 157263584) has the molecular formula C108H111BBrF8N8O14 and a molecular weight of 1987.82 g/mol.

Molecular Properties

Compound NameCID 157263584
PubChem CID157263584
Molecular FormulaC108H111BBrF8N8O14
Molecular Weight1987.82 g/mol
Exact Mass1985.74
IUPAC Name—
SMILESC.C.C.C.C.C=CO[B]O.C=Cc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(O)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.COC(=O)c1cc(F)c(-c2nn(Cc3c(C)cccc3Br)c3cccc(F)c23)cc1OC
InChIInChI=1S/C26H24F2N2O3.C26H22F2N2O3.C25H22F2N2O3.C24H19BrF2N2O3.C2H4BO2.5CH4/c2*1-5-16-9-6-8-15(2)19(16)14-30-22-11-7-10-20(27)24(22)25(29-30)17-13-23(32-3)18(12-21(17)28)26(31)33-4;1-4-15-8-5-7-14(2)18(15)13-29-21-10-6-9-19(26)23(21)24(28-29)16-12-22(30)17(11-20(16)27)25(31)32-3;1-13-6-4-7-17(25)16(13)12-29-20-9-5-8-18(26)22(20)23(28-29)14-11-21(31-2)15(10-19(14)27)24(30)32-3;1-2-5-3-4;;;;;/h6-13H,5,14H2,1-4H3;5-13H,1,14H2,2-4H3;5-12,30H,4,13H2,1-3H3;4-11H,12H2,1-3H3;2,4H,1H2;5*1H4
InChIKeyJTBDCSUCPVCFKT-UHFFFAOYSA-N
XLogP25.61
TPSA253.86 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001987.82
LogP ≤ 525.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 157263584 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157263584?
The IUPAC name of CID 157263584 (CID 157263584) is not available.
What is the SMILES notation for CID 157263584?
The canonical SMILES for CID 157263584 is C.C.C.C.C.C=CO[B]O.C=Cc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(O)c(C(=O)OC)cc2F)c2c(F)cccc21.CCc1cccc(C)c1Cn1nc(-c2cc(OC)c(C(=O)OC)cc2F)c2c(F)cccc21.COC(=O)c1cc(F)c(-c2nn(Cc3c(C)cccc3Br)c3cccc(F)c23)cc1OC.
What is the InChIKey of CID 157263584?
The InChIKey is JTBDCSUCPVCFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3.C26H22F2N2O3.C25H22F2N2O3.C24H19BrF2N2O3.C2H4BO2.5CH4/c2*1-5-16-9-6-8-15(2)19(16)14-30-22-11-7-10-20(27)24(22)25(29-30)17-13-23(32-3)18(12-21(17)28)26(31)33-4;1-4-15-8-5-7-14(2)18(15)13-29-21-10-6-9-19(26)23(21)24(28-29)16-12-22(30)17(11-20(16)27)25(31)32-3;1-13-6-4-7-17(25)16(13)12-29-20-9-5-8-18(26)22(20)23(28-29)14-11-21(31-2)15(10-19(14)27)24(30)32-3;1-2-5-3-4;;;;;/h6-13H,5,14H2,1-4H3;5-13H,1,14H2,2-4H3;5-12,30H,4,13H2,1-3H3;4-11H,12H2,1-3H3;2,4H,1H2;5*1H4.
What are the key properties of CID 157263584?
CID 157263584 has a molecular weight of 1987.82 g/mol, XLogP of 25.61, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157263584 is sourced from PubChem (CID 157263584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).