CID 159516765

C143H152BCl5FN10NaO10P — CID 159516765

IUPAC—
SMILESC.CC(=O)O.COP(=O)(CC(=O)C1CCC2(CC1)CC2)OC.FC1(CCC2c3c(Cl)cccc3-c3cncn32)CCC2(CC1)CC2.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC2(CC1)CC2.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCC2(CC1)CC2.O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCC2(CC1)CC2.[B].[H-].[Na+]
InChIInChI=1S/C39H35ClN2O.C29H21ClN2O.C20H22ClFN2.C20H23ClN2O.C20H21ClN2O.C12H21O4P.C2H4O2.CH4.B.Na.H/c40-35-18-10-17-34(33(35)19-20-37(43)29-21-23-38(24-22-29)25-26-38)36-27-42(28-41-36)39(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32;30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;21-15-3-1-2-14-17-12-23-13-24(17)16(18(14)15)4-5-20(22)10-8-19(6-7-19)9-11-20;2*21-15-3-1-2-14-17-11-22-12-23(17)16(19(14)15)10-18(24)13-4-6-20(7-5-13)8-9-20;1-15-17(14,16-2)9-11(13)10-3-5-12(6-4-10)7-8-12;1-2(3)4;;;;/h1-20,27-29H,21-26H2;1-21H;1-3,12-13,16H,4-11H2;1-3,11-13,16,18,24H,4-10H2;1-3,11-13,16H,4-10H2;10H,3-9H2,1-2H3;1H3,(H,3,4);1H4;;;/q;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;
InChIKeySEMIUOJNHSOWAR-VVEPTGCTSA-N
MW2431.89 g/mol
LogP32.74
Rot. Bonds28

About CID 159516765

CID 159516765 (PubChem CID 159516765) has the molecular formula C143H152BCl5FN10NaO10P and a molecular weight of 2431.89 g/mol.

Molecular Properties

Compound NameCID 159516765
PubChem CID159516765
Molecular FormulaC143H152BCl5FN10NaO10P
Molecular Weight2431.89 g/mol
Exact Mass2427.98
IUPAC Name—
SMILESC.CC(=O)O.COP(=O)(CC(=O)C1CCC2(CC1)CC2)OC.FC1(CCC2c3c(Cl)cccc3-c3cncn32)CCC2(CC1)CC2.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC2(CC1)CC2.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCC2(CC1)CC2.O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCC2(CC1)CC2.[B].[H-].[Na+]
InChIInChI=1S/C39H35ClN2O.C29H21ClN2O.C20H22ClFN2.C20H23ClN2O.C20H21ClN2O.C12H21O4P.C2H4O2.CH4.B.Na.H/c40-35-18-10-17-34(33(35)19-20-37(43)29-21-23-38(24-22-29)25-26-38)36-27-42(28-41-36)39(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32;30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;21-15-3-1-2-14-17-12-23-13-24(17)16(18(14)15)4-5-20(22)10-8-19(6-7-19)9-11-20;2*21-15-3-1-2-14-17-11-22-12-23(17)16(19(14)15)10-18(24)13-4-6-20(7-5-13)8-9-20;1-15-17(14,16-2)9-11(13)10-3-5-12(6-4-10)7-8-12;1-2(3)4;;;;/h1-20,27-29H,21-26H2;1-21H;1-3,12-13,16H,4-11H2;1-3,11-13,16,18,24H,4-10H2;1-3,11-13,16H,4-10H2;10H,3-9H2,1-2H3;1H3,(H,3,4);1H4;;;/q;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;
InChIKeySEMIUOJNHSOWAR-VVEPTGCTSA-N
XLogP32.74
TPSA250.44 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002431.89
LogP ≤ 532.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze CID 159516765 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159516765?
The IUPAC name of CID 159516765 (CID 159516765) is not available.
What is the SMILES notation for CID 159516765?
The canonical SMILES for CID 159516765 is C.CC(=O)O.COP(=O)(CC(=O)C1CCC2(CC1)CC2)OC.FC1(CCC2c3c(Cl)cccc3-c3cncn32)CCC2(CC1)CC2.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC2(CC1)CC2.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCC2(CC1)CC2.O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCC2(CC1)CC2.[B].[H-].[Na+].
What is the InChIKey of CID 159516765?
The InChIKey is SEMIUOJNHSOWAR-VVEPTGCTSA-N. The full InChI is InChI=1S/C39H35ClN2O.C29H21ClN2O.C20H22ClFN2.C20H23ClN2O.C20H21ClN2O.C12H21O4P.C2H4O2.CH4.B.Na.H/c40-35-18-10-17-34(33(35)19-20-37(43)29-21-23-38(24-22-29)25-26-38)36-27-42(28-41-36)39(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32;30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;21-15-3-1-2-14-17-12-23-13-24(17)16(18(14)15)4-5-20(22)10-8-19(6-7-19)9-11-20;2*21-15-3-1-2-14-17-11-22-12-23(17)16(19(14)15)10-18(24)13-4-6-20(7-5-13)8-9-20;1-15-17(14,16-2)9-11(13)10-3-5-12(6-4-10)7-8-12;1-2(3)4;;;;/h1-20,27-29H,21-26H2;1-21H;1-3,12-13,16H,4-11H2;1-3,11-13,16,18,24H,4-10H2;1-3,11-13,16H,4-10H2;10H,3-9H2,1-2H3;1H3,(H,3,4);1H4;;;/q;;;;;;;;;+1;-1/b20-19+;;;;;;;;;;.
What are the key properties of CID 159516765?
CID 159516765 has a molecular weight of 2431.89 g/mol, XLogP of 32.74, 28 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159516765 is sourced from PubChem (CID 159516765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).