CID 158680113

C126H139BBrClF2N12O15S21 — CID 158680113

IUPAC—
SMILESBrc1ccc2c(c1)CC2.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc4c(c3)CC4)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc5c(c4)CC5)ccc32)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc4c(c3)CC4)cc12.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.c1ccc2c(c1)CC2
InChIInChI=1S/C33H33FN4O3.C23H24N2O3.C21H29BN2O5.C19H16N2O3.C14H19FN2O.C8H7Br.C8H8.ClH.S6.S5.S4.S3.S2.H2S/c1-20-3-2-4-26(36-20)17-31(39)30-12-10-25(34)13-14-38(30)32(40)19-37-18-28(33(35)41)27-16-24(9-11-29(27)37)23-8-6-21-5-7-22(21)15-23;1-23(2,3)28-21(26)13-25-12-19(22(24)27)18-11-17(8-9-20(18)25)16-7-5-14-4-6-15(14)10-16;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;20-19(24)16-9-21(10-18(22)23)17-6-5-14(8-15(16)17)13-4-2-11-1-3-12(11)7-13;1-10-3-2-4-12(17-10)9-14(18)13-6-5-11(15)7-8-16-13;9-8-4-3-6-1-2-7(6)5-8;1-2-4-8-6-5-7(8)3-1;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-4,6,8-9,11,15-16,18,25,30H,5,7,10,12-14,17,19H2,1H3,(H2,35,41);5,7-12H,4,6,13H2,1-3H3,(H2,24,27);8-11H,12H2,1-7H3,(H2,23,26);2,4-9H,1,3,10H2,(H2,20,24)(H,22,23);2-4,11,13,16H,5-9H2,1H3;3-5H,1-2H2;1-4H,5-6H2;1H;;;;;;1H2/t25?,30-;;;;11?,13-;;;;;;;;;/m0...0........./s1
InChIKeyHFYICVTVXNBAIK-PHGYGZSHSA-N
MW2899.14 g/mol
LogP20.36
Rot. Bonds22

About CID 158680113

CID 158680113 (PubChem CID 158680113) has the molecular formula C126H139BBrClF2N12O15S21 and a molecular weight of 2899.14 g/mol.

Molecular Properties

Compound NameCID 158680113
PubChem CID158680113
Molecular FormulaC126H139BBrClF2N12O15S21
Molecular Weight2899.14 g/mol
Exact Mass2894.36
IUPAC Name—
SMILESBrc1ccc2c(c1)CC2.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc4c(c3)CC4)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc5c(c4)CC5)ccc32)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc4c(c3)CC4)cc12.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.c1ccc2c(c1)CC2
InChIInChI=1S/C33H33FN4O3.C23H24N2O3.C21H29BN2O5.C19H16N2O3.C14H19FN2O.C8H7Br.C8H8.ClH.S6.S5.S4.S3.S2.H2S/c1-20-3-2-4-26(36-20)17-31(39)30-12-10-25(34)13-14-38(30)32(40)19-37-18-28(33(35)41)27-16-24(9-11-29(27)37)23-8-6-21-5-7-22(21)15-23;1-23(2,3)28-21(26)13-25-12-19(22(24)27)18-11-17(8-9-20(18)25)16-7-5-14-4-6-15(14)10-16;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;20-19(24)16-9-21(10-18(22)23)17-6-5-14(8-15(16)17)13-4-2-11-1-3-12(11)7-13;1-10-3-2-4-12(17-10)9-14(18)13-6-5-11(15)7-8-16-13;9-8-4-3-6-1-2-7(6)5-8;1-2-4-8-6-5-7(8)3-1;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-4,6,8-9,11,15-16,18,25,30H,5,7,10,12-14,17,19H2,1H3,(H2,35,41);5,7-12H,4,6,13H2,1-3H3,(H2,24,27);8-11H,12H2,1-7H3,(H2,23,26);2,4-9H,1,3,10H2,(H2,20,24)(H,22,23);2-4,11,13,16H,5-9H2,1H3;3-5H,1-2H2;1-4H,5-6H2;1H;;;;;;1H2/t25?,30-;;;;11?,13-;;;;;;;;;/m0...0........./s1
InChIKeyHFYICVTVXNBAIK-PHGYGZSHSA-N
XLogP20.36
TPSA392.70 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002899.14
LogP ≤ 520.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

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 158680113?
The IUPAC name of CID 158680113 (CID 158680113) is not available.
What is the SMILES notation for CID 158680113?
The canonical SMILES for CID 158680113 is Brc1ccc2c(c1)CC2.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc4c(c3)CC4)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2)n1.Cc1cccc(CC(=O)[C@@H]2CCC(F)CCN2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc5c(c4)CC5)ccc32)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3ccc4c(c3)CC4)cc12.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.c1ccc2c(c1)CC2.
What is the InChIKey of CID 158680113?
The InChIKey is HFYICVTVXNBAIK-PHGYGZSHSA-N. The full InChI is InChI=1S/C33H33FN4O3.C23H24N2O3.C21H29BN2O5.C19H16N2O3.C14H19FN2O.C8H7Br.C8H8.ClH.S6.S5.S4.S3.S2.H2S/c1-20-3-2-4-26(36-20)17-31(39)30-12-10-25(34)13-14-38(30)32(40)19-37-18-28(33(35)41)27-16-24(9-11-29(27)37)23-8-6-21-5-7-22(21)15-23;1-23(2,3)28-21(26)13-25-12-19(22(24)27)18-11-17(8-9-20(18)25)16-7-5-14-4-6-15(14)10-16;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;20-19(24)16-9-21(10-18(22)23)17-6-5-14(8-15(16)17)13-4-2-11-1-3-12(11)7-13;1-10-3-2-4-12(17-10)9-14(18)13-6-5-11(15)7-8-16-13;9-8-4-3-6-1-2-7(6)5-8;1-2-4-8-6-5-7(8)3-1;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-4,6,8-9,11,15-16,18,25,30H,5,7,10,12-14,17,19H2,1H3,(H2,35,41);5,7-12H,4,6,13H2,1-3H3,(H2,24,27);8-11H,12H2,1-7H3,(H2,23,26);2,4-9H,1,3,10H2,(H2,20,24)(H,22,23);2-4,11,13,16H,5-9H2,1H3;3-5H,1-2H2;1-4H,5-6H2;1H;;;;;;1H2/t25?,30-;;;;11?,13-;;;;;;;;;/m0...0........./s1.
What are the key properties of CID 158680113?
CID 158680113 has a molecular weight of 2899.14 g/mol, XLogP of 20.36, 22 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158680113 is sourced from PubChem (CID 158680113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).