CID 159167963

C118H123B2Cl3F12N11O12 — CID 159167963

IUPAC—
SMILESCC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(-c3ccc(C(=O)N4CCC(O)CC4)cc3)c2)ccn1.CC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(-c3ccc(C(=O)O)cc3)c2)ccn1.CC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(Cl)c2)ccn1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)c1ccc(-c2cc(-c3ccnc(C(C)(C)C)c3)cnc2C(F)(F)F)cc1.CCOC(=O)c1ccc(O[B]O)cc1.Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C27H28F3N3O2.C24H23F3N2O2.C22H19F3N2O2.C15H24BNO2.C15H14ClF3N2.C9H10BO4.C6H5Cl2N/c1-26(2,3)23-15-19(8-11-31-23)20-14-22(24(32-16-20)27(28,29)30)17-4-6-18(7-5-17)25(35)33-12-9-21(34)10-13-33;1-5-31-22(30)16-8-6-15(7-9-16)19-12-18(14-29-21(19)24(25,26)27)17-10-11-28-20(13-17)23(2,3)4;1-21(2,3)18-11-15(8-9-26-18)16-10-17(19(27-12-16)22(23,24)25)13-4-6-14(7-5-13)20(28)29;1-13(2,3)12-10-11(8-9-17-12)16-18-14(4,5)15(6,7)19-16;1-14(2,3)12-7-9(4-5-20-12)10-6-11(16)13(21-8-10)15(17,18)19;1-2-13-9(11)7-3-5-8(6-4-7)14-10-12;1-4-6(8)2-5(7)3-9-4/h4-8,11,14-16,21,34H,9-10,12-13H2,1-3H3;6-14H,5H2,1-4H3;4-12H,1-3H3,(H,28,29);8-10H,1-7H3;4-8H,1-3H3;3-6,12H,2H2,1H3;2-3H,1H3
InChIKeyMTPFCPHANNMTMA-UHFFFAOYSA-N
MW2243.31 g/mol
LogP29.11
Rot. Bonds16

About CID 159167963

CID 159167963 (PubChem CID 159167963) has the molecular formula C118H123B2Cl3F12N11O12 and a molecular weight of 2243.31 g/mol.

Molecular Properties

Compound NameCID 159167963
PubChem CID159167963
Molecular FormulaC118H123B2Cl3F12N11O12
Molecular Weight2243.31 g/mol
Exact Mass2240.84
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(-c3ccc(C(=O)N4CCC(O)CC4)cc3)c2)ccn1.CC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(-c3ccc(C(=O)O)cc3)c2)ccn1.CC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(Cl)c2)ccn1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)c1ccc(-c2cc(-c3ccnc(C(C)(C)C)c3)cnc2C(F)(F)F)cc1.CCOC(=O)c1ccc(O[B]O)cc1.Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C27H28F3N3O2.C24H23F3N2O2.C22H19F3N2O2.C15H24BNO2.C15H14ClF3N2.C9H10BO4.C6H5Cl2N/c1-26(2,3)23-15-19(8-11-31-23)20-14-22(24(32-16-20)27(28,29)30)17-4-6-18(7-5-17)25(35)33-12-9-21(34)10-13-33;1-5-31-22(30)16-8-6-15(7-9-16)19-12-18(14-29-21(19)24(25,26)27)17-10-11-28-20(13-17)23(2,3)4;1-21(2,3)18-11-15(8-9-26-18)16-10-17(19(27-12-16)22(23,24)25)13-4-6-14(7-5-13)20(28)29;1-13(2,3)12-10-11(8-9-17-12)16-18-14(4,5)15(6,7)19-16;1-14(2,3)12-7-9(4-5-20-12)10-6-11(16)13(21-8-10)15(17,18)19;1-2-13-9(11)7-3-5-8(6-4-7)14-10-12;1-4-6(8)2-5(7)3-9-4/h4-8,11,14-16,21,34H,9-10,12-13H2,1-3H3;6-14H,5H2,1-4H3;4-12H,1-3H3,(H,28,29);8-10H,1-7H3;4-8H,1-3H3;3-6,12H,2H2,1H3;2-3H,1H3
InChIKeyMTPFCPHANNMTMA-UHFFFAOYSA-N
XLogP29.11
TPSA307.26 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002243.31
LogP ≤ 529.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159167963?
The IUPAC name of CID 159167963 (CID 159167963) is not available.
What is the SMILES notation for CID 159167963?
The canonical SMILES for CID 159167963 is CC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(-c3ccc(C(=O)N4CCC(O)CC4)cc3)c2)ccn1.CC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(-c3ccc(C(=O)O)cc3)c2)ccn1.CC(C)(C)c1cc(-c2cnc(C(F)(F)F)c(Cl)c2)ccn1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)c1ccc(-c2cc(-c3ccnc(C(C)(C)C)c3)cnc2C(F)(F)F)cc1.CCOC(=O)c1ccc(O[B]O)cc1.Cc1ncc(Cl)cc1Cl.
What is the InChIKey of CID 159167963?
The InChIKey is MTPFCPHANNMTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2.C24H23F3N2O2.C22H19F3N2O2.C15H24BNO2.C15H14ClF3N2.C9H10BO4.C6H5Cl2N/c1-26(2,3)23-15-19(8-11-31-23)20-14-22(24(32-16-20)27(28,29)30)17-4-6-18(7-5-17)25(35)33-12-9-21(34)10-13-33;1-5-31-22(30)16-8-6-15(7-9-16)19-12-18(14-29-21(19)24(25,26)27)17-10-11-28-20(13-17)23(2,3)4;1-21(2,3)18-11-15(8-9-26-18)16-10-17(19(27-12-16)22(23,24)25)13-4-6-14(7-5-13)20(28)29;1-13(2,3)12-10-11(8-9-17-12)16-18-14(4,5)15(6,7)19-16;1-14(2,3)12-7-9(4-5-20-12)10-6-11(16)13(21-8-10)15(17,18)19;1-2-13-9(11)7-3-5-8(6-4-7)14-10-12;1-4-6(8)2-5(7)3-9-4/h4-8,11,14-16,21,34H,9-10,12-13H2,1-3H3;6-14H,5H2,1-4H3;4-12H,1-3H3,(H,28,29);8-10H,1-7H3;4-8H,1-3H3;3-6,12H,2H2,1H3;2-3H,1H3.
What are the key properties of CID 159167963?
CID 159167963 has a molecular weight of 2243.31 g/mol, XLogP of 29.11, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159167963 is sourced from PubChem (CID 159167963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).