CID 157308795

C138H154B3ClFN15O4P4Pd — CID 157308795

IUPAC—
SMILESC#C.CB(O)O.CB1OC(C)(C)C(C)(C)O1.CC.CC.CC1=CC(Nc2nc(-c3ccccc3)cc3nc(C)cn23)=NC1.CC1=CC(Nc2nc(C)cc3nc(C)cn23)=NC1.CC1=CC(Nc2nc(Cl)cc3nc(C)cn23)=NC1.Cc1ccccc1.F.[2H]C.[B]C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H17N5.4C18H15P.C13H15N5.C12H12ClN5.C7H15BO2.C7H8.2C2H6.C2H2.CH5BO2.CH3B.CH4.FH.Pd/c1-12-8-16(19-10-12)22-18-21-15(14-6-4-3-5-7-14)9-17-20-13(2)11-23(17)18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-4-11(14-6-8)17-13-16-9(2)5-12-15-10(3)7-18(12)13;1-7-3-10(14-5-7)17-12-16-9(13)4-11-15-8(2)6-18(11)12;1-6(2)7(3,4)10-8(5)9-6;1-7-5-3-2-4-6-7;3*1-2;1-2(3)4;1-2;;;/h3-9,11H,10H2,1-2H3,(H,19,21,22);4*1-15H;4-5,7H,6H2,1-3H3,(H,14,16,17);3-4,6H,5H2,1-2H3,(H,14,16,17);1-5H3;2-6H,1H3;2*1-2H3;1-2H;3-4H,1H3;1H3;1H4;1H;/i;;;;;;;;;;;;;;1D;;
InChIKeyFPDYZFVPWAZGBN-WFAOCFDXSA-N
MW2405.06 g/mol
LogP27.92
Rot. Bonds16

About CID 157308795

CID 157308795 (PubChem CID 157308795) has the molecular formula C138H154B3ClFN15O4P4Pd and a molecular weight of 2405.06 g/mol.

Molecular Properties

Compound NameCID 157308795
PubChem CID157308795
Molecular FormulaC138H154B3ClFN15O4P4Pd
Molecular Weight2405.06 g/mol
Exact Mass2403.03
IUPAC Name—
SMILESC#C.CB(O)O.CB1OC(C)(C)C(C)(C)O1.CC.CC.CC1=CC(Nc2nc(-c3ccccc3)cc3nc(C)cn23)=NC1.CC1=CC(Nc2nc(C)cc3nc(C)cn23)=NC1.CC1=CC(Nc2nc(Cl)cc3nc(C)cn23)=NC1.Cc1ccccc1.F.[2H]C.[B]C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H17N5.4C18H15P.C13H15N5.C12H12ClN5.C7H15BO2.C7H8.2C2H6.C2H2.CH5BO2.CH3B.CH4.FH.Pd/c1-12-8-16(19-10-12)22-18-21-15(14-6-4-3-5-7-14)9-17-20-13(2)11-23(17)18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-4-11(14-6-8)17-13-16-9(2)5-12-15-10(3)7-18(12)13;1-7-3-10(14-5-7)17-12-16-9(13)4-11-15-8(2)6-18(11)12;1-6(2)7(3,4)10-8(5)9-6;1-7-5-3-2-4-6-7;3*1-2;1-2(3)4;1-2;;;/h3-9,11H,10H2,1-2H3,(H,19,21,22);4*1-15H;4-5,7H,6H2,1-3H3,(H,14,16,17);3-4,6H,5H2,1-2H3,(H,14,16,17);1-5H3;2-6H,1H3;2*1-2H3;1-2H;3-4H,1H3;1H3;1H4;1H;/i;;;;;;;;;;;;;;1D;;
InChIKeyFPDYZFVPWAZGBN-WFAOCFDXSA-N
XLogP27.92
TPSA222.66 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002405.06
LogP ≤ 527.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 157308795?
The IUPAC name of CID 157308795 (CID 157308795) is not available.
What is the SMILES notation for CID 157308795?
The canonical SMILES for CID 157308795 is C#C.CB(O)O.CB1OC(C)(C)C(C)(C)O1.CC.CC.CC1=CC(Nc2nc(-c3ccccc3)cc3nc(C)cn23)=NC1.CC1=CC(Nc2nc(C)cc3nc(C)cn23)=NC1.CC1=CC(Nc2nc(Cl)cc3nc(C)cn23)=NC1.Cc1ccccc1.F.[2H]C.[B]C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157308795?
The InChIKey is FPDYZFVPWAZGBN-WFAOCFDXSA-N. The full InChI is InChI=1S/C18H17N5.4C18H15P.C13H15N5.C12H12ClN5.C7H15BO2.C7H8.2C2H6.C2H2.CH5BO2.CH3B.CH4.FH.Pd/c1-12-8-16(19-10-12)22-18-21-15(14-6-4-3-5-7-14)9-17-20-13(2)11-23(17)18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-4-11(14-6-8)17-13-16-9(2)5-12-15-10(3)7-18(12)13;1-7-3-10(14-5-7)17-12-16-9(13)4-11-15-8(2)6-18(11)12;1-6(2)7(3,4)10-8(5)9-6;1-7-5-3-2-4-6-7;3*1-2;1-2(3)4;1-2;;;/h3-9,11H,10H2,1-2H3,(H,19,21,22);4*1-15H;4-5,7H,6H2,1-3H3,(H,14,16,17);3-4,6H,5H2,1-2H3,(H,14,16,17);1-5H3;2-6H,1H3;2*1-2H3;1-2H;3-4H,1H3;1H3;1H4;1H;/i;;;;;;;;;;;;;;1D;;.
What are the key properties of CID 157308795?
CID 157308795 has a molecular weight of 2405.06 g/mol, XLogP of 27.92, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157308795 is sourced from PubChem (CID 157308795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).