About CID 158471607
CID 158471607 (PubChem CID 158471607) has the molecular formula C128H164Br4FI4N17OSn3V20
and a molecular weight of 4178.08 g/mol.
Molecular Properties
| Compound Name | CID 158471607 |
|---|
| PubChem CID | 158471607 |
|---|
| Molecular Formula | C128H164Br4FI4N17OSn3V20 |
|---|
| Molecular Weight | 4178.08 g/mol |
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| Exact Mass | 4176.21 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc2nc(-c3ccc(I)cc3)cn2c1.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.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V] |
|---|
| InChI | InChI=1S/C15H14IN3.C14H12BrN3.C14H12IN3.C14H12N3.C13H8BrIN2.C8H6BrIO.C8H9F.C5H5BrN2.9C4H9.CH5N.3Sn.20V/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;;;;;;;;;;;;;;;;;;;;;;; |
|---|
| InChIKey | HGKIUVMODINPMY-UHFFFAOYSA-N |
|---|
| XLogP | 38.56 |
|---|
| TPSA | 207.83 Ų |
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| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 40 |
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| Heavy Atoms | 178 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 4178.08 |
| LogP ≤ 5 | 38.56 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 18 |
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 158471607?
The IUPAC name of CID 158471607 (CID 158471607) is not available.
What is the SMILES notation for CID 158471607?
The canonical SMILES for CID 158471607 is Brc1ccc2nc(-c3ccc(I)cc3)cn2c1.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.[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].[V].
What is the InChIKey of CID 158471607?
The InChIKey is HGKIUVMODINPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3.C14H12BrN3.C14H12IN3.C14H12N3.C13H8BrIN2.C8H6BrIO.C8H9F.C5H5BrN2.9C4H9.CH5N.3Sn.20V/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;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 158471607?
CID 158471607 has a molecular weight of 4178.08 g/mol, XLogP of 38.56, 40 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158471607 is sourced from PubChem (CID 158471607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).