CID 161282154

C174H181BBr2F10N21O5Sn2 — CID 161282154

IUPAC—
SMILESCCCC[Sn](CCCC)(CCCC)CCCC/N=C/c1ccc(-c2ccn3c(-c4cc(C)nc5c(F)cc(F)cc45)cnc3c2)cc1.CCCC[Sn](CCCC)(CCCC)CCCCN.COc1ccc(-c2ccn3c(-c4cc(C)nc5c(F)cc(F)cc45)cnc3c2)cc1.Cc1cc(-c2cnc3cc(-c4ccc(C5CCCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1.Cc1cc(-c2cnc3cc(-c4ccc(C5CCCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1.Cc1cc(Br)c2cc(F)cc(F)c2n1.O=Cc1ccc(Br)cc1.O=Cc1ccc(C2=CC3NC=CN3C=C2)cc1.O[B]Oc1ccn2ccnc2c1
InChIInChI=1S/2C28H24F2N4.C28H23F2N4.C24H17F2N3O.C14H12N2O.C10H6BrF2N.C7H6BN2O2.C7H5BrO.C4H10N.6C4H9.2Sn/c2*1-17-12-22(23-14-21(29)15-24(30)28(23)33-17)26-16-32-27-13-20(9-11-34(26)27)18-5-7-19(8-6-18)25-4-2-3-10-31-25;1-3-4-10-31-16-19-5-7-20(8-6-19)21-9-11-34-26(17-32-27(34)13-21)23-12-18(2)33-28-24(23)14-22(29)15-25(28)30;1-14-9-19(20-11-17(25)12-21(26)24(20)28-14)22-13-27-23-10-16(7-8-29(22)23)15-3-5-18(30-2)6-4-15;17-10-11-1-3-12(4-2-11)13-5-7-16-8-6-15-14(16)9-13;1-5-2-8(11)7-3-6(12)4-9(13)10(7)14-5;11-8-12-6-1-3-10-4-2-9-7(10)5-6;8-7-3-1-6(5-9)2-4-7;1-2-3-4-5;6*1-3-4-2;;/h2*5-9,11-16,25,31H,2-4,10H2,1H3;5-9,11-17H,1,3-4,10H2,2H3;3-13H,1-2H3;1-10,14-15H;2-4H,1H3;1-5,11H;1-5H;1-5H2;6*1,3-4H2,2H3;;/b;;31-16+;;;;;;;;;;;;;;
InChIKeyIWHTTYIDDJESBS-GKVAIYLNSA-N
MW3244.53 g/mol
LogP44.67
Rot. Bonds44

About CID 161282154

CID 161282154 (PubChem CID 161282154) has the molecular formula C174H181BBr2F10N21O5Sn2 and a molecular weight of 3244.53 g/mol.

Molecular Properties

Compound NameCID 161282154
PubChem CID161282154
Molecular FormulaC174H181BBr2F10N21O5Sn2
Molecular Weight3244.53 g/mol
Exact Mass3243.09
IUPAC Name—
SMILESCCCC[Sn](CCCC)(CCCC)CCCC/N=C/c1ccc(-c2ccn3c(-c4cc(C)nc5c(F)cc(F)cc45)cnc3c2)cc1.CCCC[Sn](CCCC)(CCCC)CCCCN.COc1ccc(-c2ccn3c(-c4cc(C)nc5c(F)cc(F)cc45)cnc3c2)cc1.Cc1cc(-c2cnc3cc(-c4ccc(C5CCCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1.Cc1cc(-c2cnc3cc(-c4ccc(C5CCCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1.Cc1cc(Br)c2cc(F)cc(F)c2n1.O=Cc1ccc(Br)cc1.O=Cc1ccc(C2=CC3NC=CN3C=C2)cc1.O[B]Oc1ccn2ccnc2c1
InChIInChI=1S/2C28H24F2N4.C28H23F2N4.C24H17F2N3O.C14H12N2O.C10H6BrF2N.C7H6BN2O2.C7H5BrO.C4H10N.6C4H9.2Sn/c2*1-17-12-22(23-14-21(29)15-24(30)28(23)33-17)26-16-32-27-13-20(9-11-34(26)27)18-5-7-19(8-6-18)25-4-2-3-10-31-25;1-3-4-10-31-16-19-5-7-20(8-6-19)21-9-11-34-26(17-32-27(34)13-21)23-12-18(2)33-28-24(23)14-22(29)15-25(28)30;1-14-9-19(20-11-17(25)12-21(26)24(20)28-14)22-13-27-23-10-16(7-8-29(22)23)15-3-5-18(30-2)6-4-15;17-10-11-1-3-12(4-2-11)13-5-7-16-8-6-15-14(16)9-13;1-5-2-8(11)7-3-6(12)4-9(13)10(7)14-5;11-8-12-6-1-3-10-4-2-9-7(10)5-6;8-7-3-1-6(5-9)2-4-7;1-2-3-4-5;6*1-3-4-2;;/h2*5-9,11-16,25,31H,2-4,10H2,1H3;5-9,11-17H,1,3-4,10H2,2H3;3-13H,1-2H3;1-10,14-15H;2-4H,1H3;1-5,11H;1-5H;1-5H2;6*1,3-4H2,2H3;;/b;;31-16+;;;;;;;;;;;;;;
InChIKeyIWHTTYIDDJESBS-GKVAIYLNSA-N
XLogP44.67
TPSA301.49 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds44
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003244.53
LogP ≤ 544.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161282154?
The IUPAC name of CID 161282154 (CID 161282154) is not available.
What is the SMILES notation for CID 161282154?
The canonical SMILES for CID 161282154 is CCCC[Sn](CCCC)(CCCC)CCCC/N=C/c1ccc(-c2ccn3c(-c4cc(C)nc5c(F)cc(F)cc45)cnc3c2)cc1.CCCC[Sn](CCCC)(CCCC)CCCCN.COc1ccc(-c2ccn3c(-c4cc(C)nc5c(F)cc(F)cc45)cnc3c2)cc1.Cc1cc(-c2cnc3cc(-c4ccc(C5CCCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1.Cc1cc(-c2cnc3cc(-c4ccc(C5CCCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1.Cc1cc(Br)c2cc(F)cc(F)c2n1.O=Cc1ccc(Br)cc1.O=Cc1ccc(C2=CC3NC=CN3C=C2)cc1.O[B]Oc1ccn2ccnc2c1.
What is the InChIKey of CID 161282154?
The InChIKey is IWHTTYIDDJESBS-GKVAIYLNSA-N. The full InChI is InChI=1S/2C28H24F2N4.C28H23F2N4.C24H17F2N3O.C14H12N2O.C10H6BrF2N.C7H6BN2O2.C7H5BrO.C4H10N.6C4H9.2Sn/c2*1-17-12-22(23-14-21(29)15-24(30)28(23)33-17)26-16-32-27-13-20(9-11-34(26)27)18-5-7-19(8-6-18)25-4-2-3-10-31-25;1-3-4-10-31-16-19-5-7-20(8-6-19)21-9-11-34-26(17-32-27(34)13-21)23-12-18(2)33-28-24(23)14-22(29)15-25(28)30;1-14-9-19(20-11-17(25)12-21(26)24(20)28-14)22-13-27-23-10-16(7-8-29(22)23)15-3-5-18(30-2)6-4-15;17-10-11-1-3-12(4-2-11)13-5-7-16-8-6-15-14(16)9-13;1-5-2-8(11)7-3-6(12)4-9(13)10(7)14-5;11-8-12-6-1-3-10-4-2-9-7(10)5-6;8-7-3-1-6(5-9)2-4-7;1-2-3-4-5;6*1-3-4-2;;/h2*5-9,11-16,25,31H,2-4,10H2,1H3;5-9,11-17H,1,3-4,10H2,2H3;3-13H,1-2H3;1-10,14-15H;2-4H,1H3;1-5,11H;1-5H;1-5H2;6*1,3-4H2,2H3;;/b;;31-16+;;;;;;;;;;;;;;.
What are the key properties of CID 161282154?
CID 161282154 has a molecular weight of 3244.53 g/mol, XLogP of 44.67, 44 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161282154 is sourced from PubChem (CID 161282154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).