CID 159044627

C106H129BBr3ClF2N24O15S10 — CID 159044627

IUPAC—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CC(C)c1ncc(Br)cn1.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H26BrFN8O3.C22H26N4O3.C21H29BN2O5.C18H18N4O3.C9H10BrFN4O.C7H9BrN2.2CH4.ClH.S4.S3.S2.H2S/c1-14(2)26-31-8-17(9-32-26)16-4-5-20-19(6-16)25(15(3)38)35-37(20)13-24(39)36-12-18(29)7-21(36)27(40)34-23-11-30-10-22(28)33-23;1-13(2)21-23-10-16(11-24-21)15-7-8-18-17(9-15)20(14(3)27)25-26(18)12-19(28)29-22(4,5)6;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-10(2)18-19-7-13(8-20-18)12-4-5-15-14(6-12)17(11(3)23)21-22(15)9-16(24)25;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;1-5(2)7-9-3-6(8)4-10-7;;;;1-3-4-2;1-3-2;1-2;/h4-6,8-11,14,18,21H,7,12-13H2,1-3H3,(H,33,34,40);7-11,13H,12H2,1-6H3;9-11H,12H2,1-8H3;4-8,10H,9H2,1-3H3,(H,24,25);3-6,13H,1-2H2,(H,14,15,16);3-5H,1-2H3;2*1H4;1H;;;;1H2/t18-,21+;;;;5-,6+;;;;;;;;/m1...1......../s1
InChIKeyLDVFQRQBVRDVTN-JDHXDWOMSA-N
MW2623.99 g/mol
LogP18.92
Rot. Bonds24

About CID 159044627

CID 159044627 (PubChem CID 159044627) has the molecular formula C106H129BBr3ClF2N24O15S10 and a molecular weight of 2623.99 g/mol.

Molecular Properties

Compound NameCID 159044627
PubChem CID159044627
Molecular FormulaC106H129BBr3ClF2N24O15S10
Molecular Weight2623.99 g/mol
Exact Mass2618.46
IUPAC Name—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CC(C)c1ncc(Br)cn1.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H26BrFN8O3.C22H26N4O3.C21H29BN2O5.C18H18N4O3.C9H10BrFN4O.C7H9BrN2.2CH4.ClH.S4.S3.S2.H2S/c1-14(2)26-31-8-17(9-32-26)16-4-5-20-19(6-16)25(15(3)38)35-37(20)13-24(39)36-12-18(29)7-21(36)27(40)34-23-11-30-10-22(28)33-23;1-13(2)21-23-10-16(11-24-21)15-7-8-18-17(9-15)20(14(3)27)25-26(18)12-19(28)29-22(4,5)6;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-10(2)18-19-7-13(8-20-18)12-4-5-15-14(6-12)17(11(3)23)21-22(15)9-16(24)25;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;1-5(2)7-9-3-6(8)4-10-7;;;;1-3-4-2;1-3-2;1-2;/h4-6,8-11,14,18,21H,7,12-13H2,1-3H3,(H,33,34,40);7-11,13H,12H2,1-6H3;9-11H,12H2,1-8H3;4-8,10H,9H2,1-3H3,(H,24,25);3-6,13H,1-2H2,(H,14,15,16);3-5H,1-2H3;2*1H4;1H;;;;1H2/t18-,21+;;;;5-,6+;;;;;;;;/m1...1......../s1
InChIKeyLDVFQRQBVRDVTN-JDHXDWOMSA-N
XLogP18.92
TPSA493.14 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds24
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002623.99
LogP ≤ 518.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

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 159044627?
The IUPAC name of CID 159044627 (CID 159044627) is not available.
What is the SMILES notation for CID 159044627?
The canonical SMILES for CID 159044627 is C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C(C)C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CC(C)c1ncc(Br)cn1.Cl.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 159044627?
The InChIKey is LDVFQRQBVRDVTN-JDHXDWOMSA-N. The full InChI is InChI=1S/C27H26BrFN8O3.C22H26N4O3.C21H29BN2O5.C18H18N4O3.C9H10BrFN4O.C7H9BrN2.2CH4.ClH.S4.S3.S2.H2S/c1-14(2)26-31-8-17(9-32-26)16-4-5-20-19(6-16)25(15(3)38)35-37(20)13-24(39)36-12-18(29)7-21(36)27(40)34-23-11-30-10-22(28)33-23;1-13(2)21-23-10-16(11-24-21)15-7-8-18-17(9-15)20(14(3)27)25-26(18)12-19(28)29-22(4,5)6;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-10(2)18-19-7-13(8-20-18)12-4-5-15-14(6-12)17(11(3)23)21-22(15)9-16(24)25;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;1-5(2)7-9-3-6(8)4-10-7;;;;1-3-4-2;1-3-2;1-2;/h4-6,8-11,14,18,21H,7,12-13H2,1-3H3,(H,33,34,40);7-11,13H,12H2,1-6H3;9-11H,12H2,1-8H3;4-8,10H,9H2,1-3H3,(H,24,25);3-6,13H,1-2H2,(H,14,15,16);3-5H,1-2H3;2*1H4;1H;;;;1H2/t18-,21+;;;;5-,6+;;;;;;;;/m1...1......../s1.
What are the key properties of CID 159044627?
CID 159044627 has a molecular weight of 2623.99 g/mol, XLogP of 18.92, 24 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159044627 is sourced from PubChem (CID 159044627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).