CID 176531559

C200H187ClF9N19O29Si — CID 176531559

IUPAC—
SMILESC.C.C.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4[Si]C3=C2)C1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1(F)C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.Cc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.Nc1nc(OCc2ccc(CCC(=O)c3ccc(C(=O)[O-])c(-c4c5ccc(=[N+]6CCC6)cc-5oc5cc(N6CCC6)ccc45)c3)cc2)c2[nH]cnc2n1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H35N7O5.C39H42ClF3N2O5Si.C31H29F3N2O3.C28H24N4O2.C27H21F3N2O3.C27H24N2O3.4CO2.3CH4/c42-41-45-38-37(43-23-44-38)39(46-41)52-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29(40(50)51)32(19-26)36-30-12-9-27(47-15-1-16-47)20-34(30)53-35-21-28(10-13-31(35)36)48-17-2-18-48;1-38(41)22-44(23-38)27-9-12-30-34(20-27)51-35-21-28(45-24-39(42,43)25-45)10-13-31(35)36(30)32-19-26(8-11-29(32)37(47)48)33(46)7-6-16-50-18-17-49-15-5-3-2-4-14-40;1-29(2,3)18-5-8-21(28(37)38)24(11-18)27-22-9-6-19(35-14-30(4,32)15-35)12-25(22)39-26-13-20(7-10-23(26)27)36-16-31(33,34)17-36;1-17-4-7-20-23(14-17)28(27(30-29)26(20)33)21-8-5-18(31-10-2-11-31)15-24(21)34-25-16-19(6-9-22(25)28)32-12-3-13-32;1-26(28)12-31(13-26)16-6-8-20-22(10-16)35-23-11-17(32-14-27(29,30)15-32)7-9-21(23)24(20)18-4-2-3-5-19(18)25(33)34;1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29;4*2-1-3;;;/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3-,42,43,44,45,46,50,51);8-13,19-21H,2-7,14-18,22-25H2,1H3;5-13H,14-17H2,1-4H3;4-9,14-16H,2-3,10-13H2,1H3;2-11H,12-15H2,1H3;4-9,14-16H,2-3,10-13H2,1H3;;;;;3*1H4
InChIKeySJQXLLTUYRZLQT-UHFFFAOYSA-N
MW3555.32 g/mol
LogP25.62
Rot. Bonds38

About CID 176531559

CID 176531559 (PubChem CID 176531559) has the molecular formula C200H187ClF9N19O29Si and a molecular weight of 3555.32 g/mol.

Molecular Properties

Compound NameCID 176531559
PubChem CID176531559
Molecular FormulaC200H187ClF9N19O29Si
Molecular Weight3555.32 g/mol
Exact Mass3552.31
IUPAC Name—
SMILESC.C.C.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4[Si]C3=C2)C1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1(F)C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.Cc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.Nc1nc(OCc2ccc(CCC(=O)c3ccc(C(=O)[O-])c(-c4c5ccc(=[N+]6CCC6)cc-5oc5cc(N6CCC6)ccc45)c3)cc2)c2[nH]cnc2n1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H35N7O5.C39H42ClF3N2O5Si.C31H29F3N2O3.C28H24N4O2.C27H21F3N2O3.C27H24N2O3.4CO2.3CH4/c42-41-45-38-37(43-23-44-38)39(46-41)52-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29(40(50)51)32(19-26)36-30-12-9-27(47-15-1-16-47)20-34(30)53-35-21-28(10-13-31(35)36)48-17-2-18-48;1-38(41)22-44(23-38)27-9-12-30-34(20-27)51-35-21-28(45-24-39(42,43)25-45)10-13-31(35)36(30)32-19-26(8-11-29(32)37(47)48)33(46)7-6-16-50-18-17-49-15-5-3-2-4-14-40;1-29(2,3)18-5-8-21(28(37)38)24(11-18)27-22-9-6-19(35-14-30(4,32)15-35)12-25(22)39-26-13-20(7-10-23(26)27)36-16-31(33,34)17-36;1-17-4-7-20-23(14-17)28(27(30-29)26(20)33)21-8-5-18(31-10-2-11-31)15-24(21)34-25-16-19(6-9-22(25)28)32-12-3-13-32;1-26(28)12-31(13-26)16-6-8-20-22(10-16)35-23-11-17(32-14-27(29,30)15-32)7-9-21(23)24(20)18-4-2-3-5-19(18)25(33)34;1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29;4*2-1-3;;;/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3-,42,43,44,45,46,50,51);8-13,19-21H,2-7,14-18,22-25H2,1H3;5-13H,14-17H2,1-4H3;4-9,14-16H,2-3,10-13H2,1H3;2-11H,12-15H2,1H3;4-9,14-16H,2-3,10-13H2,1H3;;;;;3*1H4
InChIKeySJQXLLTUYRZLQT-UHFFFAOYSA-N
XLogP25.62
TPSA632.51 Ų
H-Bond Donors2
H-Bond Acceptors40
Rotatable Bonds38
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003555.32
LogP ≤ 525.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1040

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Frequently Asked Questions

What is the IUPAC name of CID 176531559?
The IUPAC name of CID 176531559 (CID 176531559) is not available.
What is the SMILES notation for CID 176531559?
The canonical SMILES for CID 176531559 is C.C.C.CC1(F)C[N+](=C2C=CC3=C(c4cc(C(=O)CCCOCCOCCCCCCCl)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4[Si]C3=C2)C1.CC1(F)C[N+](=c2ccc3c(-c4cc(C(C)(C)C)ccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.CC1(F)C[N+](=c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(N5CC(F)(F)C5)cc4oc-3c2)C1.Cc1ccc(C(=O)[O-])c(-c2c3ccc(=[N+]4CCC4)cc-3oc3cc(N4CCC4)ccc23)c1.Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.Nc1nc(OCc2ccc(CCC(=O)c3ccc(C(=O)[O-])c(-c4c5ccc(=[N+]6CCC6)cc-5oc5cc(N6CCC6)ccc45)c3)cc2)c2[nH]cnc2n1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of CID 176531559?
The InChIKey is SJQXLLTUYRZLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N7O5.C39H42ClF3N2O5Si.C31H29F3N2O3.C28H24N4O2.C27H21F3N2O3.C27H24N2O3.4CO2.3CH4/c42-41-45-38-37(43-23-44-38)39(46-41)52-22-25-5-3-24(4-6-25)7-14-33(49)26-8-11-29(40(50)51)32(19-26)36-30-12-9-27(47-15-1-16-47)20-34(30)53-35-21-28(10-13-31(35)36)48-17-2-18-48;1-38(41)22-44(23-38)27-9-12-30-34(20-27)51-35-21-28(45-24-39(42,43)25-45)10-13-31(35)36(30)32-19-26(8-11-29(32)37(47)48)33(46)7-6-16-50-18-17-49-15-5-3-2-4-14-40;1-29(2,3)18-5-8-21(28(37)38)24(11-18)27-22-9-6-19(35-14-30(4,32)15-35)12-25(22)39-26-13-20(7-10-23(26)27)36-16-31(33,34)17-36;1-17-4-7-20-23(14-17)28(27(30-29)26(20)33)21-8-5-18(31-10-2-11-31)15-24(21)34-25-16-19(6-9-22(25)28)32-12-3-13-32;1-26(28)12-31(13-26)16-6-8-20-22(10-16)35-23-11-17(32-14-27(29,30)15-32)7-9-21(23)24(20)18-4-2-3-5-19(18)25(33)34;1-17-4-7-20(27(30)31)23(14-17)26-21-8-5-18(28-10-2-11-28)15-24(21)32-25-16-19(6-9-22(25)26)29-12-3-13-29;4*2-1-3;;;/h3-6,8-13,19-21,23H,1-2,7,14-18,22H2,(H3-,42,43,44,45,46,50,51);8-13,19-21H,2-7,14-18,22-25H2,1H3;5-13H,14-17H2,1-4H3;4-9,14-16H,2-3,10-13H2,1H3;2-11H,12-15H2,1H3;4-9,14-16H,2-3,10-13H2,1H3;;;;;3*1H4.
What are the key properties of CID 176531559?
CID 176531559 has a molecular weight of 3555.32 g/mol, XLogP of 25.62, 38 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176531559 is sourced from PubChem (CID 176531559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).