CID 160594745

C120H152Br4FI4N17OSn2 — CID 160594745

IUPAC—
SMILESBrc1ccc2nc(-c3ccc(I)cc3)cn2c1.C.C.C.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.CCc1ccc(F)cc1.CN.CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1.CNc1ccc(-c2cn3cc(Br)ccc3n2)cc1.CNc1ccc(-c2cn3cc(C)ccc3n2)cc1.CNc1ccc(-c2cn3cc(I)ccc3n2)cc1.Nc1ccc(Br)cn1.O=C(CBr)c1ccc(I)cc1
InChIInChI=1S/C15H14IN3.C15H15N3.C14H12BrN3.C14H12IN3.C13H8BrIN2.C8H6BrIO.C8H9F.C5H5BrN2.6C4H9.CH5N.3CH4.2Sn/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14;1-11-3-8-15-17-14(10-18(15)9-11)12-4-6-13(16-2)7-5-12;2*1-16-12-5-2-10(3-6-12)13-9-18-8-11(15)4-7-14(18)17-13;14-10-3-6-13-16-12(8-17(13)7-10)9-1-4-11(15)5-2-9;9-5-8(11)6-1-3-7(10)4-2-6;1-2-7-3-5-8(9)6-4-7;6-4-1-2-5(7)8-3-4;6*1-3-4-2;1-2;;;;;/h3-10H,1-2H3;3-10,16H,1-2H3;2*2-9,16H,1H3;1-8H;1-4H,5H2;3-6H,2H2,1H3;1-3H,(H2,7,8);6*1,3-4H2,2H3;2H2,1H3;3*1H4;;
InChIKeyRDMCPIONFWJPEO-UHFFFAOYSA-N
MW2932.31 g/mol
LogP36.77
Rot. Bonds30

About CID 160594745

CID 160594745 (PubChem CID 160594745) has the molecular formula C120H152Br4FI4N17OSn2 and a molecular weight of 2932.31 g/mol.

Molecular Properties

Compound NameCID 160594745
PubChem CID160594745
Molecular FormulaC120H152Br4FI4N17OSn2
Molecular Weight2932.31 g/mol
Exact Mass2929.33
IUPAC Name—
SMILESBrc1ccc2nc(-c3ccc(I)cc3)cn2c1.C.C.C.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.CCc1ccc(F)cc1.CN.CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1.CNc1ccc(-c2cn3cc(Br)ccc3n2)cc1.CNc1ccc(-c2cn3cc(C)ccc3n2)cc1.CNc1ccc(-c2cn3cc(I)ccc3n2)cc1.Nc1ccc(Br)cn1.O=C(CBr)c1ccc(I)cc1
InChIInChI=1S/C15H14IN3.C15H15N3.C14H12BrN3.C14H12IN3.C13H8BrIN2.C8H6BrIO.C8H9F.C5H5BrN2.6C4H9.CH5N.3CH4.2Sn/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14;1-11-3-8-15-17-14(10-18(15)9-11)12-4-6-13(16-2)7-5-12;2*1-16-12-5-2-10(3-6-12)13-9-18-8-11(15)4-7-14(18)17-13;14-10-3-6-13-16-12(8-17(13)7-10)9-1-4-11(15)5-2-9;9-5-8(11)6-1-3-7(10)4-2-6;1-2-7-3-5-8(9)6-4-7;6-4-1-2-5(7)8-3-4;6*1-3-4-2;1-2;;;;;/h3-10H,1-2H3;3-10,16H,1-2H3;2*2-9,16H,1H3;1-8H;1-4H,5H2;3-6H,2H2,1H3;1-3H,(H2,7,8);6*1,3-4H2,2H3;2H2,1H3;3*1H4;;
InChIKeyRDMCPIONFWJPEO-UHFFFAOYSA-N
XLogP36.77
TPSA207.83 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002932.31
LogP ≤ 536.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160594745?
The IUPAC name of CID 160594745 (CID 160594745) is not available.
What is the SMILES notation for CID 160594745?
The canonical SMILES for CID 160594745 is Brc1ccc2nc(-c3ccc(I)cc3)cn2c1.C.C.C.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.CCc1ccc(F)cc1.CN.CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1.CNc1ccc(-c2cn3cc(Br)ccc3n2)cc1.CNc1ccc(-c2cn3cc(C)ccc3n2)cc1.CNc1ccc(-c2cn3cc(I)ccc3n2)cc1.Nc1ccc(Br)cn1.O=C(CBr)c1ccc(I)cc1.
What is the InChIKey of CID 160594745?
The InChIKey is RDMCPIONFWJPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3.C15H15N3.C14H12BrN3.C14H12IN3.C13H8BrIN2.C8H6BrIO.C8H9F.C5H5BrN2.6C4H9.CH5N.3CH4.2Sn/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14;1-11-3-8-15-17-14(10-18(15)9-11)12-4-6-13(16-2)7-5-12;2*1-16-12-5-2-10(3-6-12)13-9-18-8-11(15)4-7-14(18)17-13;14-10-3-6-13-16-12(8-17(13)7-10)9-1-4-11(15)5-2-9;9-5-8(11)6-1-3-7(10)4-2-6;1-2-7-3-5-8(9)6-4-7;6-4-1-2-5(7)8-3-4;6*1-3-4-2;1-2;;;;;/h3-10H,1-2H3;3-10,16H,1-2H3;2*2-9,16H,1H3;1-8H;1-4H,5H2;3-6H,2H2,1H3;1-3H,(H2,7,8);6*1,3-4H2,2H3;2H2,1H3;3*1H4;;.
What are the key properties of CID 160594745?
CID 160594745 has a molecular weight of 2932.31 g/mol, XLogP of 36.77, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160594745 is sourced from PubChem (CID 160594745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).