CID 158302152

C99H111BCl4N22NaO13 — CID 158302152

IUPAC—
SMILESCC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCN.CCNC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCOC(=O)CN1CCNCC1.O=C(O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.[3H][B]O.[Na+].[OH-]
InChIInChI=1S/C25H27ClN6O2.C24H24ClN5O2.C23H22ClN5O3.C17H12ClN3O2.C8H16N2O2.C2H7N.BH2O.Na.H2O/c1-2-27-23(33)17-31-13-15-32(16-14-31)24(34)19-5-9-21(10-6-19)29-25-28-12-11-22(30-25)18-3-7-20(26)8-4-18;1-17(31)16-29-12-14-30(15-13-29)23(32)19-4-8-21(9-5-19)27-24-26-11-10-22(28-24)18-2-6-20(25)7-3-18;24-18-5-1-16(2-6-18)20-9-10-25-23(27-20)26-19-7-3-17(4-8-19)22(32)29-13-11-28(12-14-29)15-21(30)31;18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-2-12-8(11)7-10-5-3-9-4-6-10;1-2-3;1-2;;/h3-12H,2,13-17H2,1H3,(H,27,33)(H,28,29,30);2-11H,12-16H2,1H3,(H,26,27,28);1-10H,11-15H2,(H,30,31)(H,25,26,27);1-10H,(H,22,23)(H,19,20,21);9H,2-7H2,1H3;2-3H2,1H3;1-2H;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1T;;
InChIKeyFJZSEJRHVWRQHJ-NOZGUHSQSA-M
MW1994.74 g/mol
LogP9.99
Rot. Bonds26

About CID 158302152

CID 158302152 (PubChem CID 158302152) has the molecular formula C99H111BCl4N22NaO13 and a molecular weight of 1994.74 g/mol.

Molecular Properties

Compound NameCID 158302152
PubChem CID158302152
Molecular FormulaC99H111BCl4N22NaO13
Molecular Weight1994.74 g/mol
Exact Mass1991.75
IUPAC Name—
SMILESCC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCN.CCNC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCOC(=O)CN1CCNCC1.O=C(O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.[3H][B]O.[Na+].[OH-]
InChIInChI=1S/C25H27ClN6O2.C24H24ClN5O2.C23H22ClN5O3.C17H12ClN3O2.C8H16N2O2.C2H7N.BH2O.Na.H2O/c1-2-27-23(33)17-31-13-15-32(16-14-31)24(34)19-5-9-21(10-6-19)29-25-28-12-11-22(30-25)18-3-7-20(26)8-4-18;1-17(31)16-29-12-14-30(15-13-29)23(32)19-4-8-21(9-5-19)27-24-26-11-10-22(28-24)18-2-6-20(25)7-3-18;24-18-5-1-16(2-6-18)20-9-10-25-23(27-20)26-19-7-3-17(4-8-19)22(32)29-13-11-28(12-14-29)15-21(30)31;18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-2-12-8(11)7-10-5-3-9-4-6-10;1-2-3;1-2;;/h3-12H,2,13-17H2,1H3,(H,27,33)(H,28,29,30);2-11H,12-16H2,1H3,(H,26,27,28);1-10H,11-15H2,(H,30,31)(H,25,26,27);1-10H,(H,22,23)(H,19,20,21);9H,2-7H2,1H3;2-3H2,1H3;1-2H;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1T;;
InChIKeyFJZSEJRHVWRQHJ-NOZGUHSQSA-M
XLogP9.99
TPSA460.48 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001994.74
LogP ≤ 59.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

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 158302152?
The IUPAC name of CID 158302152 (CID 158302152) is not available.
What is the SMILES notation for CID 158302152?
The canonical SMILES for CID 158302152 is CC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCN.CCNC(=O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CCOC(=O)CN1CCNCC1.O=C(O)CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.O=C(O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.[3H][B]O.[Na+].[OH-].
What is the InChIKey of CID 158302152?
The InChIKey is FJZSEJRHVWRQHJ-NOZGUHSQSA-M. The full InChI is InChI=1S/C25H27ClN6O2.C24H24ClN5O2.C23H22ClN5O3.C17H12ClN3O2.C8H16N2O2.C2H7N.BH2O.Na.H2O/c1-2-27-23(33)17-31-13-15-32(16-14-31)24(34)19-5-9-21(10-6-19)29-25-28-12-11-22(30-25)18-3-7-20(26)8-4-18;1-17(31)16-29-12-14-30(15-13-29)23(32)19-4-8-21(9-5-19)27-24-26-11-10-22(28-24)18-2-6-20(25)7-3-18;24-18-5-1-16(2-6-18)20-9-10-25-23(27-20)26-19-7-3-17(4-8-19)22(32)29-13-11-28(12-14-29)15-21(30)31;18-13-5-1-11(2-6-13)15-9-10-19-17(21-15)20-14-7-3-12(4-8-14)16(22)23;1-2-12-8(11)7-10-5-3-9-4-6-10;1-2-3;1-2;;/h3-12H,2,13-17H2,1H3,(H,27,33)(H,28,29,30);2-11H,12-16H2,1H3,(H,26,27,28);1-10H,11-15H2,(H,30,31)(H,25,26,27);1-10H,(H,22,23)(H,19,20,21);9H,2-7H2,1H3;2-3H2,1H3;1-2H;;1H2/q;;;;;;;+1;/p-1/i;;;;;;1T;;.
What are the key properties of CID 158302152?
CID 158302152 has a molecular weight of 1994.74 g/mol, XLogP of 9.99, 26 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158302152 is sourced from PubChem (CID 158302152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).