CID 160754243

C138H126BCl2F15I2N18NaO17 — CID 160754243

IUPAC—
SMILESC#Cc1cnc2cccnn12.CC(=O)OC1(C)OO1.CN1CCCCC1.Cc1ccc(C(=O)Cc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1I.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.[B-]C1(C)OO1.[Na+]
InChIInChI=1S/2C30H28F3N5O.C25H16F3N3O3.C17H12F3IO3.C8H6F3NO.C8H7IO2.C8H5N3.C6H13N.C4H6O4.C2H3BO2.2ClH.Na/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-15-4-6-18(13-17(15)7-8-19-14-29-23-3-2-10-30-31(19)23)22(32)12-16-5-9-20(24(33)34)21(11-16)25(26,27)28;1-9-2-4-11(8-14(9)21)15(22)7-10-3-5-12(16(23)24)13(6-10)17(18,19)20;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-5-3-2-4-6-7;1-3(5)6-4(2)7-8-4;1-2(3)4-5-2;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-6,9-11,13-14H,12H2,1H3,(H,33,34);2-6,8H,7H2,1H3,(H,23,24);1-4H,12H2;2-4H,1H3,(H,10,11);1,3-6H;2-6H2,1H3;1-2H3;1H3;2*1H;/q;;;;;;;;;-1;;;+1
InChIKeyMCUWEAQJQXMWLM-UHFFFAOYSA-N
MW2952.12 g/mol
LogP22.61
Rot. Bonds21

About CID 160754243

CID 160754243 (PubChem CID 160754243) has the molecular formula C138H126BCl2F15I2N18NaO17 and a molecular weight of 2952.12 g/mol.

Molecular Properties

Compound NameCID 160754243
PubChem CID160754243
Molecular FormulaC138H126BCl2F15I2N18NaO17
Molecular Weight2952.12 g/mol
Exact Mass2949.68
IUPAC Name—
SMILESC#Cc1cnc2cccnn12.CC(=O)OC1(C)OO1.CN1CCCCC1.Cc1ccc(C(=O)Cc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1I.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.[B-]C1(C)OO1.[Na+]
InChIInChI=1S/2C30H28F3N5O.C25H16F3N3O3.C17H12F3IO3.C8H6F3NO.C8H7IO2.C8H5N3.C6H13N.C4H6O4.C2H3BO2.2ClH.Na/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-15-4-6-18(13-17(15)7-8-19-14-29-23-3-2-10-30-31(19)23)22(32)12-16-5-9-20(24(33)34)21(11-16)25(26,27)28;1-9-2-4-11(8-14(9)21)15(22)7-10-3-5-12(16(23)24)13(6-10)17(18,19)20;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-5-3-2-4-6-7;1-3(5)6-4(2)7-8-4;1-2(3)4-5-2;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-6,9-11,13-14H,12H2,1H3,(H,33,34);2-6,8H,7H2,1H3,(H,23,24);1-4H,12H2;2-4H,1H3,(H,10,11);1,3-6H;2-6H2,1H3;1-2H3;1H3;2*1H;/q;;;;;;;;;-1;;;+1
InChIKeyMCUWEAQJQXMWLM-UHFFFAOYSA-N
XLogP22.61
TPSA436.65 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002952.12
LogP ≤ 522.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160754243?
The IUPAC name of CID 160754243 (CID 160754243) is not available.
What is the SMILES notation for CID 160754243?
The canonical SMILES for CID 160754243 is C#Cc1cnc2cccnn12.CC(=O)OC1(C)OO1.CN1CCCCC1.Cc1ccc(C(=O)Cc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1I.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.[B-]C1(C)OO1.[Na+].
What is the InChIKey of CID 160754243?
The InChIKey is MCUWEAQJQXMWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28F3N5O.C25H16F3N3O3.C17H12F3IO3.C8H6F3NO.C8H7IO2.C8H5N3.C6H13N.C4H6O4.C2H3BO2.2ClH.Na/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-15-4-6-18(13-17(15)7-8-19-14-29-23-3-2-10-30-31(19)23)22(32)12-16-5-9-20(24(33)34)21(11-16)25(26,27)28;1-9-2-4-11(8-14(9)21)15(22)7-10-3-5-12(16(23)24)13(6-10)17(18,19)20;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-5-3-2-4-6-7;1-3(5)6-4(2)7-8-4;1-2(3)4-5-2;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;2-6,9-11,13-14H,12H2,1H3,(H,33,34);2-6,8H,7H2,1H3,(H,23,24);1-4H,12H2;2-4H,1H3,(H,10,11);1,3-6H;2-6H2,1H3;1-2H3;1H3;2*1H;/q;;;;;;;;;-1;;;+1.
What are the key properties of CID 160754243?
CID 160754243 has a molecular weight of 2952.12 g/mol, XLogP of 22.61, 21 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160754243 is sourced from PubChem (CID 160754243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).