CID 157120362

C129H168Br4FI4N17OSn3 — CID 157120362

IUPAC—
SMILESBrc1ccc2nc(-c3ccc(I)cc3)cn2c1.C.CCCC[Sn](CCCC)(CCCC)c1ccc2nc(-c3ccc(NC)cc3)cn2c1.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(I)ccc3n2)cc1.Nc1ccc(Br)cn1.O=C(CBr)c1ccc(I)cc1
InChIInChI=1S/C15H14IN3.C14H12BrN3.C14H12IN3.C14H12N3.C13H8BrIN2.C8H6BrIO.C8H9F.C5H5BrN2.9C4H9.CH5N.CH4.3Sn/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14;2*1-16-12-5-2-10(3-6-12)13-9-18-8-11(15)4-7-14(18)17-13;1-15-12-7-5-11(6-8-12)13-10-17-9-3-2-4-14(17)16-13;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;9*1-3-4-2;1-2;;;;/h3-10H,1-2H3;2*2-9,16H,1H3;2,4-10,15H,1H3;1-8H;1-4H,5H2;3-6H,2H2,1H3;1-3H,(H2,7,8);9*1,3-4H2,2H3;2H2,1H3;1H4;;;
InChIKeyAHWYZDZXSSVSQF-UHFFFAOYSA-N
MW3175.24 g/mol
LogP39.25
Rot. Bonds40

About CID 157120362

CID 157120362 (PubChem CID 157120362) has the molecular formula C129H168Br4FI4N17OSn3 and a molecular weight of 3175.24 g/mol.

Molecular Properties

Compound NameCID 157120362
PubChem CID157120362
Molecular FormulaC129H168Br4FI4N17OSn3
Molecular Weight3175.24 g/mol
Exact Mass3173.36
IUPAC Name—
SMILESBrc1ccc2nc(-c3ccc(I)cc3)cn2c1.C.CCCC[Sn](CCCC)(CCCC)c1ccc2nc(-c3ccc(NC)cc3)cn2c1.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(I)ccc3n2)cc1.Nc1ccc(Br)cn1.O=C(CBr)c1ccc(I)cc1
InChIInChI=1S/C15H14IN3.C14H12BrN3.C14H12IN3.C14H12N3.C13H8BrIN2.C8H6BrIO.C8H9F.C5H5BrN2.9C4H9.CH5N.CH4.3Sn/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14;2*1-16-12-5-2-10(3-6-12)13-9-18-8-11(15)4-7-14(18)17-13;1-15-12-7-5-11(6-8-12)13-10-17-9-3-2-4-14(17)16-13;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;9*1-3-4-2;1-2;;;;/h3-10H,1-2H3;2*2-9,16H,1H3;2,4-10,15H,1H3;1-8H;1-4H,5H2;3-6H,2H2,1H3;1-3H,(H2,7,8);9*1,3-4H2,2H3;2H2,1H3;1H4;;;
InChIKeyAHWYZDZXSSVSQF-UHFFFAOYSA-N
XLogP39.25
TPSA207.83 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003175.24
LogP ≤ 539.25
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 157120362?
The IUPAC name of CID 157120362 (CID 157120362) is not available.
What is the SMILES notation for CID 157120362?
The canonical SMILES for CID 157120362 is Brc1ccc2nc(-c3ccc(I)cc3)cn2c1.C.CCCC[Sn](CCCC)(CCCC)c1ccc2nc(-c3ccc(NC)cc3)cn2c1.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(I)ccc3n2)cc1.Nc1ccc(Br)cn1.O=C(CBr)c1ccc(I)cc1.
What is the InChIKey of CID 157120362?
The InChIKey is AHWYZDZXSSVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3.C14H12BrN3.C14H12IN3.C14H12N3.C13H8BrIN2.C8H6BrIO.C8H9F.C5H5BrN2.9C4H9.CH5N.CH4.3Sn/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14;2*1-16-12-5-2-10(3-6-12)13-9-18-8-11(15)4-7-14(18)17-13;1-15-12-7-5-11(6-8-12)13-10-17-9-3-2-4-14(17)16-13;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;9*1-3-4-2;1-2;;;;/h3-10H,1-2H3;2*2-9,16H,1H3;2,4-10,15H,1H3;1-8H;1-4H,5H2;3-6H,2H2,1H3;1-3H,(H2,7,8);9*1,3-4H2,2H3;2H2,1H3;1H4;;;.
What are the key properties of CID 157120362?
CID 157120362 has a molecular weight of 3175.24 g/mol, XLogP of 39.25, 40 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157120362 is sourced from PubChem (CID 157120362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).