CID 158093511

C115H131Br7Cl3F14N26O18S29+ — CID 158093511

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CS(=O)(=O)Cl.Cc1cc(F)c(Br)[n+](O)c1.Cc1cc(F)c(Br)nc1N.Cc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1.Cc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1cc(F)c(Br)nc1NC(C)(C)C.Cc1cnc(Br)c(F)c1.Cl.Cl.Cn1ccnc1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C27H24BrF2N7O3.C16H20BrF2N3O3.C16H14N4O3.C11H12BrF2N3O.C10H14BrFN2.C10H16FNO4.C6H6BrFN2.C6H6BrFNO.C6H5BrFN.C4H6N2.C2HF3O.CH3ClO2S.2ClH.S7.S6.S5.S4.S3.S2.H2S/c1-13-6-20(30)25(28)33-26(13)34-27(40)22-8-18(29)11-36(22)23(39)12-37-21-5-4-16(17-9-31-15(3)32-10-17)7-19(21)24(35-37)14(2)38;1-8-5-10(19)12(17)20-13(8)21-14(23)11-6-9(18)7-22(11)15(24)25-16(2,3)4;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-5-2-7(14)9(12)16-10(5)17-11(18)8-3-6(13)4-15-8;1-6-5-7(12)8(11)13-9(6)14-10(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-3-2-4(8)5(7)10-6(3)9;1-4-2-5(8)6(7)9(10)3-4;1-4-2-5(8)6(7)9-3-4;1-6-3-2-5-4-6;3-2(4,5)1-6;1-5(2,3)4;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-7,9-10,18,22H,8,11-12H2,1-3H3,(H,33,34,40);5,9,11H,6-7H2,1-4H3,(H,20,21,23);3-7H,8H2,1-2H3,(H,22,23);2,6,8,15H,3-4H2,1H3,(H,16,17,18);5H,1-4H3,(H,13,14);6-7H,4-5H2,1-3H3,(H,13,14);2H,1H3,(H2,9,10);2-3,10H,1H3;2-3H,1H3;2-4H,1H3;1H;1H3;2*1H;;;;;;;1H2/q;;;;;;;+1;;;;;;;;;;;;;/t18-,22+;9-,11+;;6-,8+;;6-,7+;;;;;;;;;;;;;;;/m11.1.1.............../s1
InChIKeyWKLKRVQSBZIEPZ-GFLRYZRXSA-N
MW4027.08 g/mol
LogP24.54
Rot. Bonds16

About CID 158093511

CID 158093511 (PubChem CID 158093511) has the molecular formula C115H131Br7Cl3F14N26O18S29+ and a molecular weight of 4027.08 g/mol.

Molecular Properties

Compound NameCID 158093511
PubChem CID158093511
Molecular FormulaC115H131Br7Cl3F14N26O18S29+
Molecular Weight4027.08 g/mol
Exact Mass4014.52
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CS(=O)(=O)Cl.Cc1cc(F)c(Br)[n+](O)c1.Cc1cc(F)c(Br)nc1N.Cc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1.Cc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1cc(F)c(Br)nc1NC(C)(C)C.Cc1cnc(Br)c(F)c1.Cl.Cl.Cn1ccnc1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S
InChIInChI=1S/C27H24BrF2N7O3.C16H20BrF2N3O3.C16H14N4O3.C11H12BrF2N3O.C10H14BrFN2.C10H16FNO4.C6H6BrFN2.C6H6BrFNO.C6H5BrFN.C4H6N2.C2HF3O.CH3ClO2S.2ClH.S7.S6.S5.S4.S3.S2.H2S/c1-13-6-20(30)25(28)33-26(13)34-27(40)22-8-18(29)11-36(22)23(39)12-37-21-5-4-16(17-9-31-15(3)32-10-17)7-19(21)24(35-37)14(2)38;1-8-5-10(19)12(17)20-13(8)21-14(23)11-6-9(18)7-22(11)15(24)25-16(2,3)4;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-5-2-7(14)9(12)16-10(5)17-11(18)8-3-6(13)4-15-8;1-6-5-7(12)8(11)13-9(6)14-10(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-3-2-4(8)5(7)10-6(3)9;1-4-2-5(8)6(7)9(10)3-4;1-4-2-5(8)6(7)9-3-4;1-6-3-2-5-4-6;3-2(4,5)1-6;1-5(2,3)4;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-7,9-10,18,22H,8,11-12H2,1-3H3,(H,33,34,40);5,9,11H,6-7H2,1-4H3,(H,20,21,23);3-7H,8H2,1-2H3,(H,22,23);2,6,8,15H,3-4H2,1H3,(H,16,17,18);5H,1-4H3,(H,13,14);6-7H,4-5H2,1-3H3,(H,13,14);2H,1H3,(H2,9,10);2-3,10H,1H3;2-3H,1H3;2-4H,1H3;1H;1H3;2*1H;;;;;;;1H2/q;;;;;;;+1;;;;;;;;;;;;;/t18-,22+;9-,11+;;6-,8+;;6-,7+;;;;;;;;;;;;;;;/m11.1.1.............../s1
InChIKeyWKLKRVQSBZIEPZ-GFLRYZRXSA-N
XLogP24.54
TPSA583.19 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds16
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004027.08
LogP ≤ 524.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158093511?
The IUPAC name of CID 158093511 (CID 158093511) is not available.
What is the SMILES notation for CID 158093511?
The canonical SMILES for CID 158093511 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)c(F)cc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CS(=O)(=O)Cl.Cc1cc(F)c(Br)[n+](O)c1.Cc1cc(F)c(Br)nc1N.Cc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1.Cc1cc(F)c(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.Cc1cc(F)c(Br)nc1NC(C)(C)C.Cc1cnc(Br)c(F)c1.Cl.Cl.Cn1ccnc1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.
What is the InChIKey of CID 158093511?
The InChIKey is WKLKRVQSBZIEPZ-GFLRYZRXSA-N. The full InChI is InChI=1S/C27H24BrF2N7O3.C16H20BrF2N3O3.C16H14N4O3.C11H12BrF2N3O.C10H14BrFN2.C10H16FNO4.C6H6BrFN2.C6H6BrFNO.C6H5BrFN.C4H6N2.C2HF3O.CH3ClO2S.2ClH.S7.S6.S5.S4.S3.S2.H2S/c1-13-6-20(30)25(28)33-26(13)34-27(40)22-8-18(29)11-36(22)23(39)12-37-21-5-4-16(17-9-31-15(3)32-10-17)7-19(21)24(35-37)14(2)38;1-8-5-10(19)12(17)20-13(8)21-14(23)11-6-9(18)7-22(11)15(24)25-16(2,3)4;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-5-2-7(14)9(12)16-10(5)17-11(18)8-3-6(13)4-15-8;1-6-5-7(12)8(11)13-9(6)14-10(2,3)4;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;1-3-2-4(8)5(7)10-6(3)9;1-4-2-5(8)6(7)9(10)3-4;1-4-2-5(8)6(7)9-3-4;1-6-3-2-5-4-6;3-2(4,5)1-6;1-5(2,3)4;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-7,9-10,18,22H,8,11-12H2,1-3H3,(H,33,34,40);5,9,11H,6-7H2,1-4H3,(H,20,21,23);3-7H,8H2,1-2H3,(H,22,23);2,6,8,15H,3-4H2,1H3,(H,16,17,18);5H,1-4H3,(H,13,14);6-7H,4-5H2,1-3H3,(H,13,14);2H,1H3,(H2,9,10);2-3,10H,1H3;2-3H,1H3;2-4H,1H3;1H;1H3;2*1H;;;;;;;1H2/q;;;;;;;+1;;;;;;;;;;;;;/t18-,22+;9-,11+;;6-,8+;;6-,7+;;;;;;;;;;;;;;;/m11.1.1.............../s1.
What are the key properties of CID 158093511?
CID 158093511 has a molecular weight of 4027.08 g/mol, XLogP of 24.54, 16 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158093511 is sourced from PubChem (CID 158093511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).