CID 158549097

C109H125BCl10FN18O17 — CID 158549097

IUPAC—
SMILESCC(C)c1ccccc1N.CCOC(=O)c1cc(C)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cc(C(=O)NC(=O)Nc2ccccc2C(C)C)c(Cl)nc1Cl.Cc1cc(C(=O)O)c(Cl)nc1Cl.Cc1cc(C(N)=O)c(Cl)nc1Cl.Cc1cc2c(=O)[nH]c(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.O[B]Oc1c(O)cccc1F
InChIInChI=1S/C27H34ClN5O3.C17H17Cl2N3O2.C17H16ClN3O2.C10H20N2O2.C9H9Cl2NO2.C9H13N.C7H6Cl2N2O.C7H5Cl2NO2.C6H5BFO3/c1-16(2)19-10-8-9-11-21(19)33-24-20(14-17(3)22(28)29-24)23(30-25(33)34)32-13-12-31(15-18(32)4)26(35)36-27(5,6)7;1-9(2)11-6-4-5-7-13(11)20-17(24)22-16(23)12-8-10(3)14(18)21-15(12)19;1-9(2)11-6-4-5-7-13(11)21-15-12(16(22)20-17(21)23)8-10(3)14(18)19-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-14-9(13)6-4-5(2)7(10)12-8(6)11;1-7(2)8-5-3-4-6-9(8)10;1-3-2-4(7(10)12)6(9)11-5(3)8;1-3-2-4(7(11)12)6(9)10-5(3)8;8-4-2-1-3-5(9)6(4)11-7-10/h8-11,14,16,18H,12-13,15H2,1-7H3;4-9H,1-3H3,(H2,20,22,23,24);4-9H,1-3H3,(H,20,22,23);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3;3-7H,10H2,1-2H3;2H,1H3,(H2,10,12);2H,1H3,(H,11,12);1-3,9-10H/t18-;;;8-;;;;;/m0..0...../s1
InChIKeyFRQFMBFAIXYDPJ-DSIYHBFLSA-N
MW2343.65 g/mol
LogP24.36
Rot. Bonds15

About CID 158549097

CID 158549097 (PubChem CID 158549097) has the molecular formula C109H125BCl10FN18O17 and a molecular weight of 2343.65 g/mol.

Molecular Properties

Compound NameCID 158549097
PubChem CID158549097
Molecular FormulaC109H125BCl10FN18O17
Molecular Weight2343.65 g/mol
Exact Mass2337.64
IUPAC Name—
SMILESCC(C)c1ccccc1N.CCOC(=O)c1cc(C)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cc(C(=O)NC(=O)Nc2ccccc2C(C)C)c(Cl)nc1Cl.Cc1cc(C(=O)O)c(Cl)nc1Cl.Cc1cc(C(N)=O)c(Cl)nc1Cl.Cc1cc2c(=O)[nH]c(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.O[B]Oc1c(O)cccc1F
InChIInChI=1S/C27H34ClN5O3.C17H17Cl2N3O2.C17H16ClN3O2.C10H20N2O2.C9H9Cl2NO2.C9H13N.C7H6Cl2N2O.C7H5Cl2NO2.C6H5BFO3/c1-16(2)19-10-8-9-11-21(19)33-24-20(14-17(3)22(28)29-24)23(30-25(33)34)32-13-12-31(15-18(32)4)26(35)36-27(5,6)7;1-9(2)11-6-4-5-7-13(11)20-17(24)22-16(23)12-8-10(3)14(18)21-15(12)19;1-9(2)11-6-4-5-7-13(11)21-15-12(16(22)20-17(21)23)8-10(3)14(18)19-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-14-9(13)6-4-5(2)7(10)12-8(6)11;1-7(2)8-5-3-4-6-9(8)10;1-3-2-4(7(10)12)6(9)11-5(3)8;1-3-2-4(7(11)12)6(9)10-5(3)8;8-4-2-1-3-5(9)6(4)11-7-10/h8-11,14,16,18H,12-13,15H2,1-7H3;4-9H,1-3H3,(H2,20,22,23,24);4-9H,1-3H3,(H,20,22,23);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3;3-7H,10H2,1-2H3;2H,1H3,(H2,10,12);2H,1H3,(H,11,12);1-3,9-10H/t18-;;;8-;;;;;/m0..0...../s1
InChIKeyFRQFMBFAIXYDPJ-DSIYHBFLSA-N
XLogP24.36
TPSA482.04 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002343.65
LogP ≤ 524.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158549097?
The IUPAC name of CID 158549097 (CID 158549097) is not available.
What is the SMILES notation for CID 158549097?
The canonical SMILES for CID 158549097 is CC(C)c1ccccc1N.CCOC(=O)c1cc(C)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cc(C(=O)NC(=O)Nc2ccccc2C(C)C)c(Cl)nc1Cl.Cc1cc(C(=O)O)c(Cl)nc1Cl.Cc1cc(C(N)=O)c(Cl)nc1Cl.Cc1cc2c(=O)[nH]c(=O)n(-c3ccccc3C(C)C)c2nc1Cl.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1Cl.O[B]Oc1c(O)cccc1F.
What is the InChIKey of CID 158549097?
The InChIKey is FRQFMBFAIXYDPJ-DSIYHBFLSA-N. The full InChI is InChI=1S/C27H34ClN5O3.C17H17Cl2N3O2.C17H16ClN3O2.C10H20N2O2.C9H9Cl2NO2.C9H13N.C7H6Cl2N2O.C7H5Cl2NO2.C6H5BFO3/c1-16(2)19-10-8-9-11-21(19)33-24-20(14-17(3)22(28)29-24)23(30-25(33)34)32-13-12-31(15-18(32)4)26(35)36-27(5,6)7;1-9(2)11-6-4-5-7-13(11)20-17(24)22-16(23)12-8-10(3)14(18)21-15(12)19;1-9(2)11-6-4-5-7-13(11)21-15-12(16(22)20-17(21)23)8-10(3)14(18)19-15;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-14-9(13)6-4-5(2)7(10)12-8(6)11;1-7(2)8-5-3-4-6-9(8)10;1-3-2-4(7(10)12)6(9)11-5(3)8;1-3-2-4(7(11)12)6(9)10-5(3)8;8-4-2-1-3-5(9)6(4)11-7-10/h8-11,14,16,18H,12-13,15H2,1-7H3;4-9H,1-3H3,(H2,20,22,23,24);4-9H,1-3H3,(H,20,22,23);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3;3-7H,10H2,1-2H3;2H,1H3,(H2,10,12);2H,1H3,(H,11,12);1-3,9-10H/t18-;;;8-;;;;;/m0..0...../s1.
What are the key properties of CID 158549097?
CID 158549097 has a molecular weight of 2343.65 g/mol, XLogP of 24.36, 15 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158549097 is sourced from PubChem (CID 158549097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).