CID 162153117

C157H172BN28O24 — CID 162153117

IUPAC—
SMILESC.COc1cc(N(C)C(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COc1cc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc(N(C)C(=O)OC(C)(C)C)c1.COc1cc(Nc2ncnc(N)c2[N+](=O)[O-])cc(N(C)C(=O)OC(C)(C)C)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/2C33H35N5O4.C31H36N6O3.C30H30N6O5.C17H22N6O5.C12H10BO3.CH4/c2*1-33(2,3)42-32(40)36(4)25-16-26(18-27(17-25)41-5)38-29(39)19-28-30(34-22-35-31(28)38)37(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24;1-31(2,3)40-30(38)36(4)25-16-24(17-26(18-25)39-5)35-28-27(32)29(34-21-33-28)37(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;1-30(2,3)41-29(38)34(4)20-15-21(17-24(16-20)39-5)36-27-25(26(31)32-18-33-27)35(28(36)37)19-11-13-23(14-12-19)40-22-9-7-6-8-10-22;1-17(2,3)28-16(24)22(4)11-6-10(7-12(8-11)27-5)21-15-13(23(25)26)14(18)19-9-20-15;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;/h2*6-18,22H,19-21H2,1-5H3;6-18,21H,19-20,32H2,1-5H3,(H,33,34,35);6-18H,1-5H3,(H2,31,32,33);6-9H,1-5H3,(H3,18,19,20,21);1-9,14H;1H4
InChIKeyPXKMCUAENBYYOY-UHFFFAOYSA-N
MW2846.09 g/mol
LogP30.39
Rot. Bonds40

About CID 162153117

CID 162153117 (PubChem CID 162153117) has the molecular formula C157H172BN28O24 and a molecular weight of 2846.09 g/mol.

Molecular Properties

Compound NameCID 162153117
PubChem CID162153117
Molecular FormulaC157H172BN28O24
Molecular Weight2846.09 g/mol
Exact Mass2844.32
IUPAC Name—
SMILESC.COc1cc(N(C)C(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COc1cc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc(N(C)C(=O)OC(C)(C)C)c1.COc1cc(Nc2ncnc(N)c2[N+](=O)[O-])cc(N(C)C(=O)OC(C)(C)C)c1.O[B]Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/2C33H35N5O4.C31H36N6O3.C30H30N6O5.C17H22N6O5.C12H10BO3.CH4/c2*1-33(2,3)42-32(40)36(4)25-16-26(18-27(17-25)41-5)38-29(39)19-28-30(34-22-35-31(28)38)37(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24;1-31(2,3)40-30(38)36(4)25-16-24(17-26(18-25)39-5)35-28-27(32)29(34-21-33-28)37(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;1-30(2,3)41-29(38)34(4)20-15-21(17-24(16-20)39-5)36-27-25(26(31)32-18-33-27)35(28(36)37)19-11-13-23(14-12-19)40-22-9-7-6-8-10-22;1-17(2,3)28-16(24)22(4)11-6-10(7-12(8-11)27-5)21-15-13(23(25)26)14(18)19-9-20-15;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;/h2*6-18,22H,19-21H2,1-5H3;6-18,21H,19-20,32H2,1-5H3,(H,33,34,35);6-18H,1-5H3,(H2,31,32,33);6-9H,1-5H3,(H3,18,19,20,21);1-9,14H;1H4
InChIKeyPXKMCUAENBYYOY-UHFFFAOYSA-N
XLogP30.39
TPSA593.20 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds40
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002846.09
LogP ≤ 530.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162153117?
The IUPAC name of CID 162153117 (CID 162153117) is not available.
What is the SMILES notation for CID 162153117?
The canonical SMILES for CID 162153117 is C.COc1cc(N(C)C(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COc1cc(N(C)C(=O)OC(C)(C)C)cc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)c1.COc1cc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc(N(C)C(=O)OC(C)(C)C)c1.COc1cc(Nc2ncnc(N)c2[N+](=O)[O-])cc(N(C)C(=O)OC(C)(C)C)c1.O[B]Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of CID 162153117?
The InChIKey is PXKMCUAENBYYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H35N5O4.C31H36N6O3.C30H30N6O5.C17H22N6O5.C12H10BO3.CH4/c2*1-33(2,3)42-32(40)36(4)25-16-26(18-27(17-25)41-5)38-29(39)19-28-30(34-22-35-31(28)38)37(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24;1-31(2,3)40-30(38)36(4)25-16-24(17-26(18-25)39-5)35-28-27(32)29(34-21-33-28)37(19-22-12-8-6-9-13-22)20-23-14-10-7-11-15-23;1-30(2,3)41-29(38)34(4)20-15-21(17-24(16-20)39-5)36-27-25(26(31)32-18-33-27)35(28(36)37)19-11-13-23(14-12-19)40-22-9-7-6-8-10-22;1-17(2,3)28-16(24)22(4)11-6-10(7-12(8-11)27-5)21-15-13(23(25)26)14(18)19-9-20-15;14-13-16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10;/h2*6-18,22H,19-21H2,1-5H3;6-18,21H,19-20,32H2,1-5H3,(H,33,34,35);6-18H,1-5H3,(H2,31,32,33);6-9H,1-5H3,(H3,18,19,20,21);1-9,14H;1H4.
What are the key properties of CID 162153117?
CID 162153117 has a molecular weight of 2846.09 g/mol, XLogP of 30.39, 40 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162153117 is sourced from PubChem (CID 162153117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).