CID 158635466

C118H138AlBF15LiN18NaO9 — CID 158635466

IUPAC—
SMILESCCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)O)cnn21.CCC1(C(F)(F)F)CC(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.CCOC(=O)c1cnn2c1NC(c1ccccc1)=CC2(CC)C(F)(F)F.CC[Al](CC)CC.NC12CC3CC(CC(C3)C1)C2.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C26H31F3N4O.C26H29F3N4O.C18H18F3N3O2.C16H14F3N3O2.C16H12F3N3O2.C10H17N.3C2H5.Al.B.Li.Na.H2O.H/c2*1-2-25(26(27,28)29)14-21(19-6-4-3-5-7-19)31-22-20(15-30-33(22)25)23(34)32-24-11-16-8-17(12-24)10-18(9-16)13-24;1-3-17(18(19,20)21)10-14(12-8-6-5-7-9-12)23-15-13(11-22-24(15)17)16(25)26-4-2;1-2-15(16(17,18)19)8-12(10-6-4-3-5-7-10)21-13-11(14(23)24)9-20-22(13)15;1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10;11-10-4-7-1-8(5-10)3-9(2-7)6-10;3*1-2;;;;;;/h3-7,15-18,21,31H,2,8-14H2,1H3,(H,32,34);3-7,14-18,31H,2,8-13H2,1H3,(H,32,34);5-11,23H,3-4H2,1-2H3;3-9,21H,2H2,1H3,(H,23,24);3-9H,2H2,1H3;7-9H,1-6,11H2;3*1H2,2H3;;;;;1H2;/q;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyVBVOHCUFWMRFJA-UHFFFAOYSA-M
MW2305.21 g/mol
LogP21.04
Rot. Bonds21

About CID 158635466

CID 158635466 (PubChem CID 158635466) has the molecular formula C118H138AlBF15LiN18NaO9 and a molecular weight of 2305.21 g/mol.

Molecular Properties

Compound NameCID 158635466
PubChem CID158635466
Molecular FormulaC118H138AlBF15LiN18NaO9
Molecular Weight2305.21 g/mol
Exact Mass2304.06
IUPAC Name—
SMILESCCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)O)cnn21.CCC1(C(F)(F)F)CC(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.CCOC(=O)c1cnn2c1NC(c1ccccc1)=CC2(CC)C(F)(F)F.CC[Al](CC)CC.NC12CC3CC(CC(C3)C1)C2.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C26H31F3N4O.C26H29F3N4O.C18H18F3N3O2.C16H14F3N3O2.C16H12F3N3O2.C10H17N.3C2H5.Al.B.Li.Na.H2O.H/c2*1-2-25(26(27,28)29)14-21(19-6-4-3-5-7-19)31-22-20(15-30-33(22)25)23(34)32-24-11-16-8-17(12-24)10-18(9-16)13-24;1-3-17(18(19,20)21)10-14(12-8-6-5-7-9-12)23-15-13(11-22-24(15)17)16(25)26-4-2;1-2-15(16(17,18)19)8-12(10-6-4-3-5-7-10)21-13-11(14(23)24)9-20-22(13)15;1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10;11-10-4-7-1-8(5-10)3-9(2-7)6-10;3*1-2;;;;;;/h3-7,15-18,21,31H,2,8-14H2,1H3,(H,32,34);3-7,14-18,31H,2,8-13H2,1H3,(H,32,34);5-11,23H,3-4H2,1-2H3;3-9,21H,2H2,1H3,(H,23,24);3-9H,2H2,1H3;7-9H,1-6,11H2;3*1H2,2H3;;;;;1H2;/q;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyVBVOHCUFWMRFJA-UHFFFAOYSA-M
XLogP21.04
TPSA353.71 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002305.21
LogP ≤ 521.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

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 158635466?
The IUPAC name of CID 158635466 (CID 158635466) is not available.
What is the SMILES notation for CID 158635466?
The canonical SMILES for CID 158635466 is CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)O)cnn21.CCC1(C(F)(F)F)CC(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.CCOC(=O)c1cnn2c1NC(c1ccccc1)=CC2(CC)C(F)(F)F.CC[Al](CC)CC.NC12CC3CC(CC(C3)C1)C2.[B].[H-].[Li+].[Na+].[OH-].
What is the InChIKey of CID 158635466?
The InChIKey is VBVOHCUFWMRFJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31F3N4O.C26H29F3N4O.C18H18F3N3O2.C16H14F3N3O2.C16H12F3N3O2.C10H17N.3C2H5.Al.B.Li.Na.H2O.H/c2*1-2-25(26(27,28)29)14-21(19-6-4-3-5-7-19)31-22-20(15-30-33(22)25)23(34)32-24-11-16-8-17(12-24)10-18(9-16)13-24;1-3-17(18(19,20)21)10-14(12-8-6-5-7-9-12)23-15-13(11-22-24(15)17)16(25)26-4-2;1-2-15(16(17,18)19)8-12(10-6-4-3-5-7-10)21-13-11(14(23)24)9-20-22(13)15;1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10;11-10-4-7-1-8(5-10)3-9(2-7)6-10;3*1-2;;;;;;/h3-7,15-18,21,31H,2,8-14H2,1H3,(H,32,34);3-7,14-18,31H,2,8-13H2,1H3,(H,32,34);5-11,23H,3-4H2,1-2H3;3-9,21H,2H2,1H3,(H,23,24);3-9H,2H2,1H3;7-9H,1-6,11H2;3*1H2,2H3;;;;;1H2;/q;;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 158635466?
CID 158635466 has a molecular weight of 2305.21 g/mol, XLogP of 21.04, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158635466 is sourced from PubChem (CID 158635466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).