CID 158376824

C111H106BBr4Cl10F6KN10O15PS — CID 158376824

IUPAC—
SMILESC.C.C1CCNCC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl.[2H]CS.[H-].[K+]
InChIInChI=1S/C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.CH4S.2CH4.Cl3OP.K.H/c1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;1-2;;;1-5(2,3)4;;/h4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;+1;-1/i;;;;;;;;1D;;;;;
InChIKeyLKPGPTSKNFRZEH-AUGUZFSVSA-N
MW2722.22 g/mol
LogP30.27
Rot. Bonds17

About CID 158376824

CID 158376824 (PubChem CID 158376824) has the molecular formula C111H106BBr4Cl10F6KN10O15PS and a molecular weight of 2722.22 g/mol.

Molecular Properties

Compound NameCID 158376824
PubChem CID158376824
Molecular FormulaC111H106BBr4Cl10F6KN10O15PS
Molecular Weight2722.22 g/mol
Exact Mass2712.06
IUPAC Name—
SMILESC.C.C1CCNCC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl.[2H]CS.[H-].[K+]
InChIInChI=1S/C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.CH4S.2CH4.Cl3OP.K.H/c1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;1-2;;;1-5(2,3)4;;/h4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;+1;-1/i;;;;;;;;1D;;;;;
InChIKeyLKPGPTSKNFRZEH-AUGUZFSVSA-N
XLogP30.27
TPSA360.22 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002722.22
LogP ≤ 530.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 159677087
CID 159677087
CID 161198611
CID 161198611
CID 161903110
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CID 167621826

Frequently Asked Questions

What is the IUPAC name of CID 158376824?
The IUPAC name of CID 158376824 (CID 158376824) is not available.
What is the SMILES notation for CID 158376824?
The canonical SMILES for CID 158376824 is C.C.C1CCNCC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl.[2H]CS.[H-].[K+].
What is the InChIKey of CID 158376824?
The InChIKey is LKPGPTSKNFRZEH-AUGUZFSVSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.CH4S.2CH4.Cl3OP.K.H/c1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;1-2;;;1-5(2,3)4;;/h4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;+1;-1/i;;;;;;;;1D;;;;;.
What are the key properties of CID 158376824?
CID 158376824 has a molecular weight of 2722.22 g/mol, XLogP of 30.27, 17 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158376824 is sourced from PubChem (CID 158376824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).