CID 159424959

C103H85BF12N18O12P2 — CID 159424959

IUPAC—
SMILESC.C.C.C=CCOP(=O)(OCC=C)OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C#N)cc3)cc2)cn1.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(Cn4cnnn4)(OP(=O)(O)O)c4ccc(F)cc4F)nc3)cc2)cc1.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1.[B]C
InChIInChI=1S/C37H29F4N6O5P.C31H21F4N6O5P.C31H20F4N6O2.CH3B.3CH4/c1-3-19-50-53(48,51-20-4-2)52-36(25-47-26-44-45-46-47,33-17-14-31(38)21-34(33)39)37(40,41)35-18-13-29(23-43-35)8-5-27-11-15-32(16-12-27)49-24-30-9-6-28(22-42)7-10-30;32-25-10-13-27(28(33)15-25)30(46-47(42,43)44,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)45-18-24-5-2-22(16-36)3-6-24;32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24;1-2;;;/h3-4,6-7,9-18,21,23,26H,1-2,19-20,24-25H2;2-3,5-15,17,20H,18-19H2,(H2,42,43,44);2-3,5-15,17,20,42H,18-19H2;1H3;3*1H4
InChIKeyDJCGSAUYGQQBDZ-UHFFFAOYSA-N
MW2067.66 g/mol
LogP19.40
Rot. Bonds34

About CID 159424959

CID 159424959 (PubChem CID 159424959) has the molecular formula C103H85BF12N18O12P2 and a molecular weight of 2067.66 g/mol.

Molecular Properties

Compound NameCID 159424959
PubChem CID159424959
Molecular FormulaC103H85BF12N18O12P2
Molecular Weight2067.66 g/mol
Exact Mass2066.60
IUPAC Name—
SMILESC.C.C.C=CCOP(=O)(OCC=C)OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C#N)cc3)cc2)cn1.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(Cn4cnnn4)(OP(=O)(O)O)c4ccc(F)cc4F)nc3)cc2)cc1.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1.[B]C
InChIInChI=1S/C37H29F4N6O5P.C31H21F4N6O5P.C31H20F4N6O2.CH3B.3CH4/c1-3-19-50-53(48,51-20-4-2)52-36(25-47-26-44-45-46-47,33-17-14-31(38)21-34(33)39)37(40,41)35-18-13-29(23-43-35)8-5-27-11-15-32(16-12-27)49-24-30-9-6-28(22-42)7-10-30;32-25-10-13-27(28(33)15-25)30(46-47(42,43)44,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)45-18-24-5-2-22(16-36)3-6-24;32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24;1-2;;;/h3-4,6-7,9-18,21,23,26H,1-2,19-20,24-25H2;2-3,5-15,17,20H,18-19H2,(H2,42,43,44);2-3,5-15,17,20,42H,18-19H2;1H3;3*1H4
InChIKeyDJCGSAUYGQQBDZ-UHFFFAOYSA-N
XLogP19.40
TPSA400.28 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002067.66
LogP ≤ 519.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159424959?
The IUPAC name of CID 159424959 (CID 159424959) is not available.
What is the SMILES notation for CID 159424959?
The canonical SMILES for CID 159424959 is C.C.C.C=CCOP(=O)(OCC=C)OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C#N)cc3)cc2)cn1.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(Cn4cnnn4)(OP(=O)(O)O)c4ccc(F)cc4F)nc3)cc2)cc1.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1.[B]C.
What is the InChIKey of CID 159424959?
The InChIKey is DJCGSAUYGQQBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F4N6O5P.C31H21F4N6O5P.C31H20F4N6O2.CH3B.3CH4/c1-3-19-50-53(48,51-20-4-2)52-36(25-47-26-44-45-46-47,33-17-14-31(38)21-34(33)39)37(40,41)35-18-13-29(23-43-35)8-5-27-11-15-32(16-12-27)49-24-30-9-6-28(22-42)7-10-30;32-25-10-13-27(28(33)15-25)30(46-47(42,43)44,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)45-18-24-5-2-22(16-36)3-6-24;32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24;1-2;;;/h3-4,6-7,9-18,21,23,26H,1-2,19-20,24-25H2;2-3,5-15,17,20H,18-19H2,(H2,42,43,44);2-3,5-15,17,20,42H,18-19H2;1H3;3*1H4.
What are the key properties of CID 159424959?
CID 159424959 has a molecular weight of 2067.66 g/mol, XLogP of 19.40, 34 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159424959 is sourced from PubChem (CID 159424959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).