CID 157472917

C151H151BCl13Cs2CuF5K3N18O29P — CID 157472917

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC(C)NC(C)C.Cc1[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.Cc1[nH]c(=O)c2cc(Cl)c(Cl)nc2c1C(=O)OCc1ccccc1.Cc1nc(Cl)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)O.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O=CO[O-].O=CO[O-].O=P(Cl)(Cl)Cl.O[B]Oc1ccccc1F.[CH3-].[Cs+].[Cs+].[Cu+].[H-].[H-].[K+].[K+].[K+].[OH-]
InChIInChI=1S/C32H32ClFN4O4.C25H26ClFN4O4.C23H15Cl2FN2O2.C23H16ClFN2O3.C17H12Cl2N2O3.C10H19NO2.C6H5BFO2.C6H3Cl3N2O.C6H15N.2CH2O3.CH3.Cl3OP.2Cs.Cu.3K.H2O.2H/c1-20-26(30(39)41-19-21-10-6-5-7-11-21)28-23(18-24(33)27(36-28)22-12-8-9-13-25(22)34)29(35-20)37-14-16-38(17-15-37)31(40)42-32(2,3)4;1-14-19(23(32)33)21-16(13-17(26)20(29-21)15-7-5-6-8-18(15)27)22(28-14)30-9-11-31(12-10-30)24(34)35-25(2,3)4;1-13-19(23(29)30-12-14-7-3-2-4-8-14)21-16(22(25)27-13)11-17(24)20(28-21)15-9-5-6-10-18(15)26;1-13-19(23(29)30-12-14-7-3-2-4-8-14)21-16(22(28)26-13)11-17(24)20(27-21)15-9-5-6-10-18(15)25;1-9-13(17(23)24-8-10-5-3-2-4-6-10)14-11(16(22)20-9)7-12(18)15(19)21-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;1-5(2)7-6(3)4;2*2-1-4-3;;1-5(2,3)4;;;;;;;;;/h5-13,18H,14-17,19H2,1-4H3;5-8,13H,9-12H2,1-4H3,(H,32,33);2-11H,12H2,1H3;2-11H,12H2,1H3,(H,26,28);2-7H,8H2,1H3,(H,20,22);4-8H2,1-3H3;1-4,9H;1H,(H2,10,12);5-7H,1-4H3;2*1,3H;1H3;;;;;;;;1H2;;/q;;;;;;;;;;;-1;;6*+1;;2*-1/p-3
InChIKeyKLNSQCMHFBLHCU-UHFFFAOYSA-K
MW3726.28 g/mol
LogP19.18
Rot. Bonds26

About CID 157472917

CID 157472917 (PubChem CID 157472917) has the molecular formula C151H151BCl13Cs2CuF5K3N18O29P and a molecular weight of 3726.28 g/mol.

Molecular Properties

Compound NameCID 157472917
PubChem CID157472917
Molecular FormulaC151H151BCl13Cs2CuF5K3N18O29P
Molecular Weight3726.28 g/mol
Exact Mass3717.29
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC(C)NC(C)C.Cc1[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.Cc1[nH]c(=O)c2cc(Cl)c(Cl)nc2c1C(=O)OCc1ccccc1.Cc1nc(Cl)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)O.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O=CO[O-].O=CO[O-].O=P(Cl)(Cl)Cl.O[B]Oc1ccccc1F.[CH3-].[Cs+].[Cs+].[Cu+].[H-].[H-].[K+].[K+].[K+].[OH-]
InChIInChI=1S/C32H32ClFN4O4.C25H26ClFN4O4.C23H15Cl2FN2O2.C23H16ClFN2O3.C17H12Cl2N2O3.C10H19NO2.C6H5BFO2.C6H3Cl3N2O.C6H15N.2CH2O3.CH3.Cl3OP.2Cs.Cu.3K.H2O.2H/c1-20-26(30(39)41-19-21-10-6-5-7-11-21)28-23(18-24(33)27(36-28)22-12-8-9-13-25(22)34)29(35-20)37-14-16-38(17-15-37)31(40)42-32(2,3)4;1-14-19(23(32)33)21-16(13-17(26)20(29-21)15-7-5-6-8-18(15)27)22(28-14)30-9-11-31(12-10-30)24(34)35-25(2,3)4;1-13-19(23(29)30-12-14-7-3-2-4-8-14)21-16(22(25)27-13)11-17(24)20(28-21)15-9-5-6-10-18(15)26;1-13-19(23(29)30-12-14-7-3-2-4-8-14)21-16(22(28)26-13)11-17(24)20(27-21)15-9-5-6-10-18(15)25;1-9-13(17(23)24-8-10-5-3-2-4-6-10)14-11(16(22)20-9)7-12(18)15(19)21-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;1-5(2)7-6(3)4;2*2-1-4-3;;1-5(2,3)4;;;;;;;;;/h5-13,18H,14-17,19H2,1-4H3;5-8,13H,9-12H2,1-4H3,(H,32,33);2-11H,12H2,1H3;2-11H,12H2,1H3,(H,26,28);2-7H,8H2,1H3,(H,20,22);4-8H2,1-3H3;1-4,9H;1H,(H2,10,12);5-7H,1-4H3;2*1,3H;1H3;;;;;;;;1H2;;/q;;;;;;;;;;;-1;;6*+1;;2*-1/p-3
InChIKeyKLNSQCMHFBLHCU-UHFFFAOYSA-K
XLogP19.18
TPSA649.70 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds26
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003726.28
LogP ≤ 519.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157472917?
The IUPAC name of CID 157472917 (CID 157472917) is not available.
What is the SMILES notation for CID 157472917?
The canonical SMILES for CID 157472917 is CC(C)(C)OC(=O)N1CCCCC1.CC(C)NC(C)C.Cc1[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.Cc1[nH]c(=O)c2cc(Cl)c(Cl)nc2c1C(=O)OCc1ccccc1.Cc1nc(Cl)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)O.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)OCc1ccccc1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O=CO[O-].O=CO[O-].O=P(Cl)(Cl)Cl.O[B]Oc1ccccc1F.[CH3-].[Cs+].[Cs+].[Cu+].[H-].[H-].[K+].[K+].[K+].[OH-].
What is the InChIKey of CID 157472917?
The InChIKey is KLNSQCMHFBLHCU-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H32ClFN4O4.C25H26ClFN4O4.C23H15Cl2FN2O2.C23H16ClFN2O3.C17H12Cl2N2O3.C10H19NO2.C6H5BFO2.C6H3Cl3N2O.C6H15N.2CH2O3.CH3.Cl3OP.2Cs.Cu.3K.H2O.2H/c1-20-26(30(39)41-19-21-10-6-5-7-11-21)28-23(18-24(33)27(36-28)22-12-8-9-13-25(22)34)29(35-20)37-14-16-38(17-15-37)31(40)42-32(2,3)4;1-14-19(23(32)33)21-16(13-17(26)20(29-21)15-7-5-6-8-18(15)27)22(28-14)30-9-11-31(12-10-30)24(34)35-25(2,3)4;1-13-19(23(29)30-12-14-7-3-2-4-8-14)21-16(22(25)27-13)11-17(24)20(28-21)15-9-5-6-10-18(15)26;1-13-19(23(29)30-12-14-7-3-2-4-8-14)21-16(22(28)26-13)11-17(24)20(27-21)15-9-5-6-10-18(15)25;1-9-13(17(23)24-8-10-5-3-2-4-6-10)14-11(16(22)20-9)7-12(18)15(19)21-14;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;1-5(2)7-6(3)4;2*2-1-4-3;;1-5(2,3)4;;;;;;;;;/h5-13,18H,14-17,19H2,1-4H3;5-8,13H,9-12H2,1-4H3,(H,32,33);2-11H,12H2,1H3;2-11H,12H2,1H3,(H,26,28);2-7H,8H2,1H3,(H,20,22);4-8H2,1-3H3;1-4,9H;1H,(H2,10,12);5-7H,1-4H3;2*1,3H;1H3;;;;;;;;1H2;;/q;;;;;;;;;;;-1;;6*+1;;2*-1/p-3.
What are the key properties of CID 157472917?
CID 157472917 has a molecular weight of 3726.28 g/mol, XLogP of 19.18, 26 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157472917 is sourced from PubChem (CID 157472917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).