CID 159121889

C25H23B63F4NO2S — CID 159121889

IUPAC—
SMILESCc1ccc(S(=O)(=O)N2c3cc(F)ccc3CCC2CCc2ccc(C(F)(F)F)cc2)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[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/C25H23F4NO2S.B63/c1-17-2-14-23(15-3-17)33(31,32)30-22(13-8-19-7-11-21(26)16-24(19)30)12-6-18-4-9-20(10-5-18)25(27,28)29;1-33-49(32)57(48(30)31)61(56(46(26)27)47(28)29)63(60(54(42(18)19)43(20)21)55(44(22)23)45(24)25)62(58(50(34(2)3)35(4)5)51(36(6)7)37(8)9)59(52(38(10)11)39(12)13)53(40(14)15)41(16)17/h2-5,7,9-11,14-16,22H,6,8,12-13H2,1H3;
InChIKeyISYPRIFETCZDMZ-UHFFFAOYSA-N
MW1158.68 g/mol
LogP-17.69
Rot. Bonds35

About CID 159121889

CID 159121889 (PubChem CID 159121889) has the molecular formula C25H23B63F4NO2S and a molecular weight of 1158.68 g/mol.

Molecular Properties

Compound NameCID 159121889
PubChem CID159121889
Molecular FormulaC25H23B63F4NO2S
Molecular Weight1158.68 g/mol
Exact Mass1170.72
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)N2c3cc(F)ccc3CCC2CCc2ccc(C(F)(F)F)cc2)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[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/C25H23F4NO2S.B63/c1-17-2-14-23(15-3-17)33(31,32)30-22(13-8-19-7-11-21(26)16-24(19)30)12-6-18-4-9-20(10-5-18)25(27,28)29;1-33-49(32)57(48(30)31)61(56(46(26)27)47(28)29)63(60(54(42(18)19)43(20)21)55(44(22)23)45(24)25)62(58(50(34(2)3)35(4)5)51(36(6)7)37(8)9)59(52(38(10)11)39(12)13)53(40(14)15)41(16)17/h2-5,7,9-11,14-16,22H,6,8,12-13H2,1H3;
InChIKeyISYPRIFETCZDMZ-UHFFFAOYSA-N
XLogP-17.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001158.68
LogP ≤ 5-17.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 159121889?
The IUPAC name of CID 159121889 (CID 159121889) is not available.
What is the SMILES notation for CID 159121889?
The canonical SMILES for CID 159121889 is Cc1ccc(S(=O)(=O)N2c3cc(F)ccc3CCC2CCc2ccc(C(F)(F)F)cc2)cc1.[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[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 159121889?
The InChIKey is ISYPRIFETCZDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO2S.B63/c1-17-2-14-23(15-3-17)33(31,32)30-22(13-8-19-7-11-21(26)16-24(19)30)12-6-18-4-9-20(10-5-18)25(27,28)29;1-33-49(32)57(48(30)31)61(56(46(26)27)47(28)29)63(60(54(42(18)19)43(20)21)55(44(22)23)45(24)25)62(58(50(34(2)3)35(4)5)51(36(6)7)37(8)9)59(52(38(10)11)39(12)13)53(40(14)15)41(16)17/h2-5,7,9-11,14-16,22H,6,8,12-13H2,1H3;.
What are the key properties of CID 159121889?
CID 159121889 has a molecular weight of 1158.68 g/mol, XLogP of -17.69, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159121889 is sourced from PubChem (CID 159121889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).