CID 158677586

C135H154BCl12FN24O17P — CID 158677586

IUPAC—
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(Cl)ccc23)[C@@H](C)C1.CCc1cccc(CC)c1-n1c(=O)[nH]c(=O)c2ccc(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(Cl)c2ccc(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2ccc(Cl)nc21.CCc1cccc(CC)c1N.CCc1cccc(CC)c1NC(=O)NC(=O)c1ccc(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1ccc(Cl)nc1Cl.O=P(Cl)(Cl)Cl.O[B]Oc1c(O)cccc1F
InChIInChI=1S/C27H34ClN5O3.C25H28ClN5O2.C17H17Cl2N3O2.C17H15Cl2N3O.C17H16ClN3O2.C10H20N2O2.C10H15N.C6H5BFO3.C6H4Cl2N2O.Cl3OP/c1-7-18-10-9-11-19(8-2)22(18)33-24-20(12-13-21(28)29-24)23(30-25(33)34)32-15-14-31(16-17(32)3)26(35)36-27(4,5)6;1-5-17-9-8-10-18(6-2)22(17)31-24-19(11-12-20(26)27-24)23(28-25(31)33)30-14-13-29(15-16(30)4)21(32)7-3;1-3-10-6-5-7-11(4-2)14(10)21-17(24)22-16(23)12-8-9-13(18)20-15(12)19;1-3-10-6-5-7-11(4-2)14(10)22-16-12(8-9-13(18)20-16)15(19)21-17(22)23;1-3-10-6-5-7-11(4-2)14(10)21-15-12(8-9-13(18)19-15)16(22)20-17(21)23;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-8-6-5-7-9(4-2)10(8)11;8-4-2-1-3-5(9)6(4)11-7-10;7-4-2-1-3(6(9)11)5(8)10-4;1-5(2,3)4/h9-13,17H,7-8,14-16H2,1-6H3;7-12,16H,3,5-6,13-15H2,1-2,4H3;5-9H,3-4H2,1-2H3,(H2,21,22,23,24);5-9H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;5-7H,3-4,11H2,1-2H3;1-3,9-10H;1-2H,(H2,9,11);/t17-;16-;;;;8-;;;;/m00...0..../s1
InChIKeyVMMMRSBQTYKOKN-FYYGJRPLSA-N
MW2871.09 g/mol
LogP28.67
Rot. Bonds24

About CID 158677586

CID 158677586 (PubChem CID 158677586) has the molecular formula C135H154BCl12FN24O17P and a molecular weight of 2871.09 g/mol.

Molecular Properties

Compound NameCID 158677586
PubChem CID158677586
Molecular FormulaC135H154BCl12FN24O17P
Molecular Weight2871.09 g/mol
Exact Mass2863.80
IUPAC Name—
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(Cl)ccc23)[C@@H](C)C1.CCc1cccc(CC)c1-n1c(=O)[nH]c(=O)c2ccc(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(Cl)c2ccc(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2ccc(Cl)nc21.CCc1cccc(CC)c1N.CCc1cccc(CC)c1NC(=O)NC(=O)c1ccc(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1ccc(Cl)nc1Cl.O=P(Cl)(Cl)Cl.O[B]Oc1c(O)cccc1F
InChIInChI=1S/C27H34ClN5O3.C25H28ClN5O2.C17H17Cl2N3O2.C17H15Cl2N3O.C17H16ClN3O2.C10H20N2O2.C10H15N.C6H5BFO3.C6H4Cl2N2O.Cl3OP/c1-7-18-10-9-11-19(8-2)22(18)33-24-20(12-13-21(28)29-24)23(30-25(33)34)32-15-14-31(16-17(32)3)26(35)36-27(4,5)6;1-5-17-9-8-10-18(6-2)22(17)31-24-19(11-12-20(26)27-24)23(28-25(31)33)30-14-13-29(15-16(30)4)21(32)7-3;1-3-10-6-5-7-11(4-2)14(10)21-17(24)22-16(23)12-8-9-13(18)20-15(12)19;1-3-10-6-5-7-11(4-2)14(10)22-16-12(8-9-13(18)20-16)15(19)21-17(22)23;1-3-10-6-5-7-11(4-2)14(10)21-15-12(8-9-13(18)19-15)16(22)20-17(21)23;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-8-6-5-7-9(4-2)10(8)11;8-4-2-1-3-5(9)6(4)11-7-10;7-4-2-1-3(6(9)11)5(8)10-4;1-5(2,3)4/h9-13,17H,7-8,14-16H2,1-6H3;7-12,16H,3,5-6,13-15H2,1-2,4H3;5-9H,3-4H2,1-2H3,(H2,21,22,23,24);5-9H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;5-7H,3-4,11H2,1-2H3;1-3,9-10H;1-2H,(H2,9,11);/t17-;16-;;;;8-;;;;/m00...0..../s1
InChIKeyVMMMRSBQTYKOKN-FYYGJRPLSA-N
XLogP28.67
TPSA528.84 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002871.09
LogP ≤ 528.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158677586?
The IUPAC name of CID 158677586 (CID 158677586) is not available.
What is the SMILES notation for CID 158677586?
The canonical SMILES for CID 158677586 is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(Cl)ccc23)[C@@H](C)C1.CCc1cccc(CC)c1-n1c(=O)[nH]c(=O)c2ccc(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(Cl)c2ccc(Cl)nc21.CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2ccc(Cl)nc21.CCc1cccc(CC)c1N.CCc1cccc(CC)c1NC(=O)NC(=O)c1ccc(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.NC(=O)c1ccc(Cl)nc1Cl.O=P(Cl)(Cl)Cl.O[B]Oc1c(O)cccc1F.
What is the InChIKey of CID 158677586?
The InChIKey is VMMMRSBQTYKOKN-FYYGJRPLSA-N. The full InChI is InChI=1S/C27H34ClN5O3.C25H28ClN5O2.C17H17Cl2N3O2.C17H15Cl2N3O.C17H16ClN3O2.C10H20N2O2.C10H15N.C6H5BFO3.C6H4Cl2N2O.Cl3OP/c1-7-18-10-9-11-19(8-2)22(18)33-24-20(12-13-21(28)29-24)23(30-25(33)34)32-15-14-31(16-17(32)3)26(35)36-27(4,5)6;1-5-17-9-8-10-18(6-2)22(17)31-24-19(11-12-20(26)27-24)23(28-25(31)33)30-14-13-29(15-16(30)4)21(32)7-3;1-3-10-6-5-7-11(4-2)14(10)21-17(24)22-16(23)12-8-9-13(18)20-15(12)19;1-3-10-6-5-7-11(4-2)14(10)22-16-12(8-9-13(18)20-16)15(19)21-17(22)23;1-3-10-6-5-7-11(4-2)14(10)21-15-12(8-9-13(18)19-15)16(22)20-17(21)23;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-8-6-5-7-9(4-2)10(8)11;8-4-2-1-3-5(9)6(4)11-7-10;7-4-2-1-3(6(9)11)5(8)10-4;1-5(2,3)4/h9-13,17H,7-8,14-16H2,1-6H3;7-12,16H,3,5-6,13-15H2,1-2,4H3;5-9H,3-4H2,1-2H3,(H2,21,22,23,24);5-9H,3-4H2,1-2H3;5-9H,3-4H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;5-7H,3-4,11H2,1-2H3;1-3,9-10H;1-2H,(H2,9,11);/t17-;16-;;;;8-;;;;/m00...0..../s1.
What are the key properties of CID 158677586?
CID 158677586 has a molecular weight of 2871.09 g/mol, XLogP of 28.67, 24 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158677586 is sourced from PubChem (CID 158677586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).