CID 158943191

C150H153BBrCs2F6K2N10O38OsPd-3 — CID 158943191

IUPAC—

SMILESC=CCBr.C=CCn1cc(C(=O)CCc2ccc(F)cc2)c(=O)c(OCc2ccccc2)c1C(=O)OC.CCCN.COC(=O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(O)c2c1=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(O)c2c1=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(OCc3ccccc3)c2c1=O.O=CO[O-].O=[Os](=O)(=O)=O.[B-].[CH3-].[CH3-].[Cs+].[Cs+].[H-].[H][H].[K].[K].[Pd]

InChIInChI=1S/C27H25FN2O5.C26H24FNO5.C25H22FNO6.C23H20FNO5.2C20H19FN2O5.C3H5Br.C3H9N.CH2O3.2CH3.B.2Cs.2K.4O.Os.Pd.H2.H/c1-34-16-15-29-13-14-30-17-22(23(31)12-9-19-7-10-21(28)11-8-19)25(32)26(24(30)27(29)33)35-18-20-5-3-2-4-6-20;1-3-15-28-16-21(22(29)14-11-18-9-12-20(27)13-10-18)24(30)25(23(28)26(31)32-2)33-17-19-7-5-4-6-8-19;1-32-25(31)22-24(33-16-18-5-3-2-4-6-18)23(30)20(15-27(22)13-14-28)21(29)12-9-17-7-10-19(26)11-8-17;1-29-23(28)20-22(30-14-16-5-3-2-4-6-16)21(27)18(13-25-20)19(26)12-9-15-7-10-17(24)11-8-15;2*1-28-11-10-22-8-9-23-12-15(18(25)19(26)17(23)20(22)27)16(24)7-4-13-2-5-14(21)6-3-13;2*1-2-3-4;2-1-4-3;;;;;;;;;;;;;;;/h2-8,10-11,13-14,17H,9,12,15-16,18H2,1H3;3-10,12-13,16H,1,11,14-15,17H2,2H3;2-8,10-11,14-15H,9,12-13,16H2,1H3;2-8,10-11,13H,9,12,14H2,1H3,(H,25,27);2*2-3,5-6,8-9,12,26H,4,7,10-11H2,1H3;2H,1,3H2;2-4H2,1H3;1,3H;2*1H3;;;;;;;;;;;;1H;/q;;;;;;;;;3*-1;2*+1;;;;;;;;;;-1/p-1

InChIKeyRZZYESLORIYHHD-UHFFFAOYSA-M

MW3549.27 g/mol

LogP12.60

Rot. Bonds55

About CID 158943191

CID 158943191 (PubChem CID 158943191) has the molecular formula C150H153BBrCs2F6K2N10O38OsPd-3 and a molecular weight of 3549.27 g/mol.

Molecular Properties

Compound Name	CID 158943191
PubChem CID	158943191
Molecular Formula	C150H153BBrCs2F6K2N10O38OsPd-3
Molecular Weight	3549.27 g/mol
Exact Mass	3547.56
IUPAC Name	—
SMILES	C=CCBr.C=CCn1cc(C(=O)CCc2ccc(F)cc2)c(=O)c(OCc2ccccc2)c1C(=O)OC.CCCN.COC(=O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(O)c2c1=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(O)c2c1=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(OCc3ccccc3)c2c1=O.O=CO[O-].O=[Os](=O)(=O)=O.[B-].[CH3-].[CH3-].[Cs+].[Cs+].[H-].[H][H].[K].[K].[Pd]
InChI	InChI=1S/C27H25FN2O5.C26H24FNO5.C25H22FNO6.C23H20FNO5.2C20H19FN2O5.C3H5Br.C3H9N.CH2O3.2CH3.B.2Cs.2K.4O.Os.Pd.H2.H/c1-34-16-15-29-13-14-30-17-22(23(31)12-9-19-7-10-21(28)11-8-19)25(32)26(24(30)27(29)33)35-18-20-5-3-2-4-6-20;1-3-15-28-16-21(22(29)14-11-18-9-12-20(27)13-10-18)24(30)25(23(28)26(31)32-2)33-17-19-7-5-4-6-8-19;1-32-25(31)22-24(33-16-18-5-3-2-4-6-18)23(30)20(15-27(22)13-14-28)21(29)12-9-17-7-10-19(26)11-8-17;1-29-23(28)20-22(30-14-16-5-3-2-4-6-16)21(27)18(13-25-20)19(26)12-9-15-7-10-17(24)11-8-15;21-28-11-10-22-8-9-23-12-15(18(25)19(26)17(23)20(22)27)16(24)7-4-13-2-5-14(21)6-3-13;21-2-3-4;2-1-4-3;;;;;;;;;;;;;;;/h2-8,10-11,13-14,17H,9,12,15-16,18H2,1H3;3-10,12-13,16H,1,11,14-15,17H2,2H3;2-8,10-11,14-15H,9,12-13,16H2,1H3;2-8,10-11,13H,9,12,14H2,1H3,(H,25,27);22-3,5-6,8-9,12,26H,4,7,10-11H2,1H3;2H,1,3H2;2-4H2,1H3;1,3H;21H3;;;;;;;;;;;;1H;/q;;;;;;;;;3-1;2+1;;;;;;;;;;-1/p-1
InChIKey	RZZYESLORIYHHD-UHFFFAOYSA-M
XLogP	12.60
TPSA	654.42 Å²
H-Bond Donors	4
H-Bond Acceptors	47
Rotatable Bonds	55
Heavy Atoms	212
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3549.27
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158943191?

The IUPAC name of CID 158943191 (CID 158943191) is not available.

What is the SMILES notation for CID 158943191?

The canonical SMILES for CID 158943191 is C=CCBr.C=CCn1cc(C(=O)CCc2ccc(F)cc2)c(=O)c(OCc2ccccc2)c1C(=O)OC.CCCN.COC(=O)c1[nH]cc(C(=O)CCc2ccc(F)cc2)c(=O)c1OCc1ccccc1.COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)CCc2ccc(F)cc2)cn1CC=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(O)c2c1=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(O)c2c1=O.COCCn1ccn2cc(C(=O)CCc3ccc(F)cc3)c(=O)c(OCc3ccccc3)c2c1=O.O=CO[O-].O=[Os](=O)(=O)=O.[B-].[CH3-].[CH3-].[Cs+].[Cs+].[H-].[H][H].[K].[K].[Pd].

What is the InChIKey of CID 158943191?

The InChIKey is RZZYESLORIYHHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25FN2O5.C26H24FNO5.C25H22FNO6.C23H20FNO5.2C20H19FN2O5.C3H5Br.C3H9N.CH2O3.2CH3.B.2Cs.2K.4O.Os.Pd.H2.H/c1-34-16-15-29-13-14-30-17-22(23(31)12-9-19-7-10-21(28)11-8-19)25(32)26(24(30)27(29)33)35-18-20-5-3-2-4-6-20;1-3-15-28-16-21(22(29)14-11-18-9-12-20(27)13-10-18)24(30)25(23(28)26(31)32-2)33-17-19-7-5-4-6-8-19;1-32-25(31)22-24(33-16-18-5-3-2-4-6-18)23(30)20(15-27(22)13-14-28)21(29)12-9-17-7-10-19(26)11-8-17;1-29-23(28)20-22(30-14-16-5-3-2-4-6-16)21(27)18(13-25-20)19(26)12-9-15-7-10-17(24)11-8-15;2*1-28-11-10-22-8-9-23-12-15(18(25)19(26)17(23)20(22)27)16(24)7-4-13-2-5-14(21)6-3-13;2*1-2-3-4;2-1-4-3;;;;;;;;;;;;;;;/h2-8,10-11,13-14,17H,9,12,15-16,18H2,1H3;3-10,12-13,16H,1,11,14-15,17H2,2H3;2-8,10-11,14-15H,9,12-13,16H2,1H3;2-8,10-11,13H,9,12,14H2,1H3,(H,25,27);2*2-3,5-6,8-9,12,26H,4,7,10-11H2,1H3;2H,1,3H2;2-4H2,1H3;1,3H;2*1H3;;;;;;;;;;;;1H;/q;;;;;;;;;3*-1;2*+1;;;;;;;;;;-1/p-1.

What are the key properties of CID 158943191?

CID 158943191 has a molecular weight of 3549.27 g/mol, XLogP of 12.60, 55 rotatable bonds, 4 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158943191 is sourced from PubChem (CID 158943191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).