CID 159299549

C93H99BBrCl8F8LiN24O11PS — CID 159299549

About CID 159299549

CID 159299549 (PubChem CID 159299549) has the molecular formula C93H99BBrCl8F8LiN24O11PS and a molecular weight of 2326.28 g/mol.

Molecular Properties

• Compound Name: CID 159299549
• PubChem CID: 159299549
• Molecular Formula: C93H99BBrCl8F8LiN24O11PS
• Molecular Weight: 2326.28 g/mol
• Exact Mass: 2320.43
• IUPAC Name: —
• SMILES: C1CCOC1.C1CCOC1.C=CCn1cc(Br)c2ncnc(Cl)c21.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ncnc(Cl)c21.C=CCn1ccc2ncnc(Cl)c21.CC(=O)O.CCO.CCOC(=O)c1[nH]ccc1NCl.Clc1ncnc2cc[nH]c12.O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2cc[nH]c12.[B]=NS.[CH2-]CCC.[H]/N=C/N.[H][2H].[Li+]
• InChI: InChI=1S/C24H16ClF4N5O.C15H8F4N2O.C9H7BrClN3.C9H8ClN3.C7H9ClN2O2.C6H4ClN3.C6H5N3O.2C4H8O.C4H9.C2H4O2.C2H6O.CH4N2.BHNS.Cl3OP.Li.H2/c1-2-9-33-12-18(20-21(33)22(25)31-13-30-20)23(35,24(27,28)29)15-3-8-19-14(10-15)11-32-34(19)17-6-4-16(26)5-7-17;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;1-2-3-14-4-6(10)7-8(14)9(11)13-5-12-7;1-2-4-13-5-3-7-8(13)9(10)12-6-11-7;1-2-12-7(11)6-5(10-8)3-4-9-6;7-6-5-4(1-2-8-5)9-3-10-6;10-6-5-4(1-2-7-5)8-3-9-6;2*1-2-4-5-3-1;1-3-4-2;1-2(3)4;1-2-3;2-1-3;1-2-3;1-5(2,3)4;;/h2-8,10-13,35H,1,9H2;1-8H;2,4-5H,1,3H2;2-3,5-6H,1,4H2;3-4,9-10H,2H2,1H3;1-3,8H;1-3,7H,(H,8,9,10);2*1-4H2;1,3-4H2,2H3;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);3H;;;1H/q;;;;;;;;;-1;;;;;;+1;/i;;;;;;;;;;;;;;;;1+1
• InChIKey: UKSYQEMIWULIQE-YWQSAXMBSA-N
• XLogP: 21.48
• TPSA: 477.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.28
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159299549?

The IUPAC name of CID 159299549 (CID 159299549) is not available.

What is the SMILES notation for CID 159299549?

The canonical SMILES for CID 159299549 is C1CCOC1.C1CCOC1.C=CCn1cc(Br)c2ncnc(Cl)c21.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ncnc(Cl)c21.C=CCn1ccc2ncnc(Cl)c21.CC(=O)O.CCO.CCOC(=O)c1[nH]ccc1NCl.Clc1ncnc2cc[nH]c12.O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2cc[nH]c12.[B]=NS.[CH2-]CCC.[H]/N=C/N.[H][2H].[Li+].

What is the InChIKey of CID 159299549?

The InChIKey is UKSYQEMIWULIQE-YWQSAXMBSA-N. The full InChI is InChI=1S/C24H16ClF4N5O.C15H8F4N2O.C9H7BrClN3.C9H8ClN3.C7H9ClN2O2.C6H4ClN3.C6H5N3O.2C4H8O.C4H9.C2H4O2.C2H6O.CH4N2.BHNS.Cl3OP.Li.H2/c1-2-9-33-12-18(20-21(33)22(25)31-13-30-20)23(35,24(27,28)29)15-3-8-19-14(10-15)11-32-34(19)17-6-4-16(26)5-7-17;16-11-2-4-12(5-3-11)21-13-6-1-9(7-10(13)8-20-21)14(22)15(17,18)19;1-2-3-14-4-6(10)7-8(14)9(11)13-5-12-7;1-2-4-13-5-3-7-8(13)9(10)12-6-11-7;1-2-12-7(11)6-5(10-8)3-4-9-6;7-6-5-4(1-2-8-5)9-3-10-6;10-6-5-4(1-2-7-5)8-3-9-6;2*1-2-4-5-3-1;1-3-4-2;1-2(3)4;1-2-3;2-1-3;1-2-3;1-5(2,3)4;;/h2-8,10-13,35H,1,9H2;1-8H;2,4-5H,1,3H2;2-3,5-6H,1,4H2;3-4,9-10H,2H2,1H3;1-3,8H;1-3,7H,(H,8,9,10);2*1-4H2;1,3-4H2,2H3;1H3,(H,3,4);3H,2H2,1H3;1H,(H3,2,3);3H;;;1H/q;;;;;;;;;-1;;;;;;+1;/i;;;;;;;;;;;;;;;;1+1.

What are the key properties of CID 159299549?

CID 159299549 has a molecular weight of 2326.28 g/mol, XLogP of 21.48, 15 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159299549 is sourced from PubChem (CID 159299549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).