CID 161103264

C153H160BBrCs2F9K2N10O39OsPd-3 — CID 161103264

IUPAC—

SMILESC.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=CC(F)(F)F.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.C20H21FN2O5.C20H19FN2O5.C3H5Br.C3H9N.C2HF3O.CH2O3.CH4.2CH3.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;3-2(4,5)1-6;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);2-3,5-6,12,26H,4,7-11H2,1H3;2-3,5-6,8-9,12,26H,4,7,10-11H2,1H3;2H,1,3H2;2-4H2,1H3;1H;1,3H;1H4;2*1H3;;;;;;;;;;;;1H;/q;;;;;;;;;;;3*-1;2*+1;;;;;;;;;;-1/p-1

InChIKeyZILYFVFKDNSOMW-UHFFFAOYSA-M

MW3665.35 g/mol

LogP13.82

Rot. Bonds55

About CID 161103264

CID 161103264 (PubChem CID 161103264) has the molecular formula C153H160BBrCs2F9K2N10O39OsPd-3 and a molecular weight of 3665.35 g/mol.

Molecular Properties

Compound Name	CID 161103264
PubChem CID	161103264
Molecular Formula	C153H160BBrCs2F9K2N10O39OsPd-3
Molecular Weight	3665.35 g/mol
Exact Mass	3663.60
IUPAC Name	—
SMILES	C.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=CC(F)(F)F.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.C20H21FN2O5.C20H19FN2O5.C3H5Br.C3H9N.C2HF3O.CH2O3.CH4.2CH3.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;3-2(4,5)1-6;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);2-3,5-6,12,26H,4,7-11H2,1H3;2-3,5-6,8-9,12,26H,4,7,10-11H2,1H3;2H,1,3H2;2-4H2,1H3;1H;1,3H;1H4;21H3;;;;;;;;;;;;1H;/q;;;;;;;;;;;3-1;2*+1;;;;;;;;;;-1/p-1
InChIKey	ZILYFVFKDNSOMW-UHFFFAOYSA-M
XLogP	13.82
TPSA	670.32 Å²
H-Bond Donors	4
H-Bond Acceptors	47
Rotatable Bonds	55
Heavy Atoms	219
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3665.35
LogP ≤ 5	13.82
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 161103264?

The IUPAC name of CID 161103264 (CID 161103264) is not available.

What is the SMILES notation for CID 161103264?

The canonical SMILES for CID 161103264 is C.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=CC(F)(F)F.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 161103264?

The InChIKey is ZILYFVFKDNSOMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25FN2O5.C26H24FNO5.C25H22FNO6.C23H20FNO5.C20H21FN2O5.C20H19FN2O5.C3H5Br.C3H9N.C2HF3O.CH2O3.CH4.2CH3.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;3-2(4,5)1-6;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);2-3,5-6,12,26H,4,7-11H2,1H3;2-3,5-6,8-9,12,26H,4,7,10-11H2,1H3;2H,1,3H2;2-4H2,1H3;1H;1,3H;1H4;2*1H3;;;;;;;;;;;;1H;/q;;;;;;;;;;;3*-1;2*+1;;;;;;;;;;-1/p-1.

What are the key properties of CID 161103264?

CID 161103264 has a molecular weight of 3665.35 g/mol, XLogP of 13.82, 55 rotatable bonds, 4 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161103264 is sourced from PubChem (CID 161103264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).