CID 163499026

C67H84B23Cl3F6N11O6 — CID 163499026

IUPAC—
SMILESC.CCN(CC)CC.Cc1nnn2c1-c1ccc(C3=CCN(C(=O)C4CC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCNCC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(Cl)C1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[2H]CC.[B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B]
InChIInChI=1S/C27H28ClN5O.C23H24ClN5.C6H15N.C4H5ClO.2C2HF3O2.C2H6.CH4.B23/c1-17-26-23-8-7-20(18-9-12-32(13-10-18)27(34)19-5-6-19)15-24(23)25(11-14-33(26)31-30-17)29-22-4-2-3-21(28)16-22;1-15-23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-29(23)28-27-15)26-19-4-2-3-18(24)14-19;1-4-7(5-2)6-3;5-4(6)3-1-2-3;2*3-2(4,5)1(6)7;1-2;;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h2-4,7-9,15-16,19,25,29H,5-6,10-14H2,1H3;2-7,13-14,22,25-26H,8-12H2,1H3;4-6H2,1-3H3;3H,1-2H2;2*(H,6,7);1-2H3;1H4;/i;;;;;;1D;;
InChIKeyIMZCBAYBVQACKQ-UMMGPYKBSA-N
MW1609.51 g/mol
LogP7.01
Rot. Bonds31

About CID 163499026

CID 163499026 (PubChem CID 163499026) has the molecular formula C67H84B23Cl3F6N11O6 and a molecular weight of 1609.51 g/mol.

Molecular Properties

Compound NameCID 163499026
PubChem CID163499026
Molecular FormulaC67H84B23Cl3F6N11O6
Molecular Weight1609.51 g/mol
Exact Mass1611.78
IUPAC Name—
SMILESC.CCN(CC)CC.Cc1nnn2c1-c1ccc(C3=CCN(C(=O)C4CC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCNCC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(Cl)C1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[2H]CC.[B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B]
InChIInChI=1S/C27H28ClN5O.C23H24ClN5.C6H15N.C4H5ClO.2C2HF3O2.C2H6.CH4.B23/c1-17-26-23-8-7-20(18-9-12-32(13-10-18)27(34)19-5-6-19)15-24(23)25(11-14-33(26)31-30-17)29-22-4-2-3-21(28)16-22;1-15-23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-29(23)28-27-15)26-19-4-2-3-18(24)14-19;1-4-7(5-2)6-3;5-4(6)3-1-2-3;2*3-2(4,5)1(6)7;1-2;;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h2-4,7-9,15-16,19,25,29H,5-6,10-14H2,1H3;2-7,13-14,22,25-26H,8-12H2,1H3;4-6H2,1-3H3;3H,1-2H2;2*(H,6,7);1-2H3;1H4;/i;;;;;;1D;;
InChIKeyIMZCBAYBVQACKQ-UMMGPYKBSA-N
XLogP7.01
TPSA212.73 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001609.51
LogP ≤ 57.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163499026?
The IUPAC name of CID 163499026 (CID 163499026) is not available.
What is the SMILES notation for CID 163499026?
The canonical SMILES for CID 163499026 is C.CCN(CC)CC.Cc1nnn2c1-c1ccc(C3=CCN(C(=O)C4CC4)CC3)cc1C(Nc1cccc(Cl)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCNCC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(Cl)C1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[2H]CC.[B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B][B].
What is the InChIKey of CID 163499026?
The InChIKey is IMZCBAYBVQACKQ-UMMGPYKBSA-N. The full InChI is InChI=1S/C27H28ClN5O.C23H24ClN5.C6H15N.C4H5ClO.2C2HF3O2.C2H6.CH4.B23/c1-17-26-23-8-7-20(18-9-12-32(13-10-18)27(34)19-5-6-19)15-24(23)25(11-14-33(26)31-30-17)29-22-4-2-3-21(28)16-22;1-15-23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-29(23)28-27-15)26-19-4-2-3-18(24)14-19;1-4-7(5-2)6-3;5-4(6)3-1-2-3;2*3-2(4,5)1(6)7;1-2;;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h2-4,7-9,15-16,19,25,29H,5-6,10-14H2,1H3;2-7,13-14,22,25-26H,8-12H2,1H3;4-6H2,1-3H3;3H,1-2H2;2*(H,6,7);1-2H3;1H4;/i;;;;;;1D;;.
What are the key properties of CID 163499026?
CID 163499026 has a molecular weight of 1609.51 g/mol, XLogP of 7.01, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163499026 is sourced from PubChem (CID 163499026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).