CID 157408491

C131H134BI2N14O15S2 — CID 157408491

IUPAC—
SMILESC.CC(=O)c1ccc2c(-c3ccccc3)c[nH]c2c1.CC(=O)c1ccc2c(-c3ccccc3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(-c3ccccc3)cn(C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.CI.Cn1cc(-c2ccccc2)c2ccc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)cc21.Cn1cc(-c2ccccc2)c2ccc(C(=O)O)cc21.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1ccccc1
InChIInChI=1S/C27H27N5O2S.C21H21NO3.C17H15NO.C16H13NO2.C16H13NO.C15H16INO3.C11H16N4OS.C6H6BO2.CH3I.CH4/c1-29-18-23(19-5-3-2-4-6-19)22-8-7-20(15-24(22)29)26(33)32-16-21(17-32)30-10-12-31(13-11-30)27(34)25-28-9-14-35-25;1-14(23)16-10-11-17-18(15-8-6-5-7-9-15)13-22(19(17)12-16)20(24)25-21(2,3)4;1-12(19)14-8-9-15-16(11-18(2)17(15)10-14)13-6-4-3-5-7-13;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16(18)19)9-15(13)17;1-11(18)13-7-8-14-15(10-17-16(14)9-13)12-5-3-2-4-6-12;1-9(18)10-5-6-11-12(16)8-17(13(11)7-10)14(19)20-15(2,3)4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-7-9-6-4-2-1-3-5-6;1-2;/h2-9,14-15,18,21H,10-13,16-17H2,1H3;5-13H,1-4H3;3-11H,1-2H3;2-10H,1H3,(H,18,19);2-10,17H,1H3;5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-5,8H;1H3;1H4
InChIKeyPLAKTGHHTKPJQH-UHFFFAOYSA-N
MW2473.35 g/mol
LogP26.89
Rot. Bonds17

About CID 157408491

CID 157408491 (PubChem CID 157408491) has the molecular formula C131H134BI2N14O15S2 and a molecular weight of 2473.35 g/mol.

Molecular Properties

Compound NameCID 157408491
PubChem CID157408491
Molecular FormulaC131H134BI2N14O15S2
Molecular Weight2473.35 g/mol
Exact Mass2471.78
IUPAC Name—
SMILESC.CC(=O)c1ccc2c(-c3ccccc3)c[nH]c2c1.CC(=O)c1ccc2c(-c3ccccc3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(-c3ccccc3)cn(C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.CI.Cn1cc(-c2ccccc2)c2ccc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)cc21.Cn1cc(-c2ccccc2)c2ccc(C(=O)O)cc21.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1ccccc1
InChIInChI=1S/C27H27N5O2S.C21H21NO3.C17H15NO.C16H13NO2.C16H13NO.C15H16INO3.C11H16N4OS.C6H6BO2.CH3I.CH4/c1-29-18-23(19-5-3-2-4-6-19)22-8-7-20(15-24(22)29)26(33)32-16-21(17-32)30-10-12-31(13-11-30)27(34)25-28-9-14-35-25;1-14(23)16-10-11-17-18(15-8-6-5-7-9-15)13-22(19(17)12-16)20(24)25-21(2,3)4;1-12(19)14-8-9-15-16(11-18(2)17(15)10-14)13-6-4-3-5-7-13;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16(18)19)9-15(13)17;1-11(18)13-7-8-14-15(10-17-16(14)9-13)12-5-3-2-4-6-12;1-9(18)10-5-6-11-12(16)8-17(13(11)7-10)14(19)20-15(2,3)4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-7-9-6-4-2-1-3-5-6;1-2;/h2-9,14-15,18,21H,10-13,16-17H2,1H3;5-13H,1-4H3;3-11H,1-2H3;2-10H,1H3,(H,18,19);2-10,17H,1H3;5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-5,8H;1H3;1H4
InChIKeyPLAKTGHHTKPJQH-UHFFFAOYSA-N
XLogP26.89
TPSA333.30 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002473.35
LogP ≤ 526.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157408491?
The IUPAC name of CID 157408491 (CID 157408491) is not available.
What is the SMILES notation for CID 157408491?
The canonical SMILES for CID 157408491 is C.CC(=O)c1ccc2c(-c3ccccc3)c[nH]c2c1.CC(=O)c1ccc2c(-c3ccccc3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(-c3ccccc3)cn(C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.CI.Cn1cc(-c2ccccc2)c2ccc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)cc21.Cn1cc(-c2ccccc2)c2ccc(C(=O)O)cc21.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1ccccc1.
What is the InChIKey of CID 157408491?
The InChIKey is PLAKTGHHTKPJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S.C21H21NO3.C17H15NO.C16H13NO2.C16H13NO.C15H16INO3.C11H16N4OS.C6H6BO2.CH3I.CH4/c1-29-18-23(19-5-3-2-4-6-19)22-8-7-20(15-24(22)29)26(33)32-16-21(17-32)30-10-12-31(13-11-30)27(34)25-28-9-14-35-25;1-14(23)16-10-11-17-18(15-8-6-5-7-9-15)13-22(19(17)12-16)20(24)25-21(2,3)4;1-12(19)14-8-9-15-16(11-18(2)17(15)10-14)13-6-4-3-5-7-13;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16(18)19)9-15(13)17;1-11(18)13-7-8-14-15(10-17-16(14)9-13)12-5-3-2-4-6-12;1-9(18)10-5-6-11-12(16)8-17(13(11)7-10)14(19)20-15(2,3)4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-7-9-6-4-2-1-3-5-6;1-2;/h2-9,14-15,18,21H,10-13,16-17H2,1H3;5-13H,1-4H3;3-11H,1-2H3;2-10H,1H3,(H,18,19);2-10,17H,1H3;5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-5,8H;1H3;1H4.
What are the key properties of CID 157408491?
CID 157408491 has a molecular weight of 2473.35 g/mol, XLogP of 26.89, 17 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157408491 is sourced from PubChem (CID 157408491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).