CID 159706334

C119H118BClN25O16 — CID 159706334

IUPAC—
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H29N7O3.C29H28N6O4.C24H20N6O2.C18H21N5O3.C12H10BO3.C6H10ClNO/c1-34(2)18-8-13-26(38)35(3)22-9-7-10-23(19-22)37-29-27(28(31)32-20-33-29)36(30(37)39)21-14-16-25(17-15-21)40-24-11-5-4-6-12-24;1-29(2,3)39-28(37)33(4)20-9-8-10-21(17-20)35-26-24(25(30)31-18-32-26)34(27(35)36)19-13-15-23(16-14-19)38-22-11-6-5-7-12-22;1-26-16-6-5-7-18(14-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-10-12-20(13-11-17)32-19-8-3-2-4-9-19;1-18(2,3)26-17(25)22(4)11-6-5-7-12(8-11)23-14(24)9-13-15(19)20-10-21-16(13)23;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-8(2)5-3-4-6(7)9/h4-17,19-20H,18H2,1-3H3,(H2,31,32,33);5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-9,14H;3-4H,5H2,1-2H3/b13-8+;;;;;4-3+
InChIKeyHMZPBVQAFFUHNQ-SKCWMLMDSA-N
MW2200.68 g/mol
LogP19.24
Rot. Bonds27

About CID 159706334

CID 159706334 (PubChem CID 159706334) has the molecular formula C119H118BClN25O16 and a molecular weight of 2200.68 g/mol.

Molecular Properties

Compound NameCID 159706334
PubChem CID159706334
Molecular FormulaC119H118BClN25O16
Molecular Weight2200.68 g/mol
Exact Mass2198.90
IUPAC Name—
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H29N7O3.C29H28N6O4.C24H20N6O2.C18H21N5O3.C12H10BO3.C6H10ClNO/c1-34(2)18-8-13-26(38)35(3)22-9-7-10-23(19-22)37-29-27(28(31)32-20-33-29)36(30(37)39)21-14-16-25(17-15-21)40-24-11-5-4-6-12-24;1-29(2,3)39-28(37)33(4)20-9-8-10-21(17-20)35-26-24(25(30)31-18-32-26)34(27(35)36)19-13-15-23(16-14-19)38-22-11-6-5-7-12-22;1-26-16-6-5-7-18(14-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-10-12-20(13-11-17)32-19-8-3-2-4-9-19;1-18(2,3)26-17(25)22(4)11-6-5-7-12(8-11)23-14(24)9-13-15(19)20-10-21-16(13)23;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-8(2)5-3-4-6(7)9/h4-17,19-20H,18H2,1-3H3,(H2,31,32,33);5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-9,14H;3-4H,5H2,1-2H3/b13-8+;;;;;4-3+
InChIKeyHMZPBVQAFFUHNQ-SKCWMLMDSA-N
XLogP19.24
TPSA489.65 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds27
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002200.68
LogP ≤ 519.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159706334?
The IUPAC name of CID 159706334 (CID 159706334) is not available.
What is the SMILES notation for CID 159706334?
The canonical SMILES for CID 159706334 is CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of CID 159706334?
The InChIKey is HMZPBVQAFFUHNQ-SKCWMLMDSA-N. The full InChI is InChI=1S/C30H29N7O3.C29H28N6O4.C24H20N6O2.C18H21N5O3.C12H10BO3.C6H10ClNO/c1-34(2)18-8-13-26(38)35(3)22-9-7-10-23(19-22)37-29-27(28(31)32-20-33-29)36(30(37)39)21-14-16-25(17-15-21)40-24-11-5-4-6-12-24;1-29(2,3)39-28(37)33(4)20-9-8-10-21(17-20)35-26-24(25(30)31-18-32-26)34(27(35)36)19-13-15-23(16-14-19)38-22-11-6-5-7-12-22;1-26-16-6-5-7-18(14-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-10-12-20(13-11-17)32-19-8-3-2-4-9-19;1-18(2,3)26-17(25)22(4)11-6-5-7-12(8-11)23-14(24)9-13-15(19)20-10-21-16(13)23;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;1-8(2)5-3-4-6(7)9/h4-17,19-20H,18H2,1-3H3,(H2,31,32,33);5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-9,14H;3-4H,5H2,1-2H3/b13-8+;;;;;4-3+.
What are the key properties of CID 159706334?
CID 159706334 has a molecular weight of 2200.68 g/mol, XLogP of 19.24, 27 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159706334 is sourced from PubChem (CID 159706334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).