About CID 157188235
CID 157188235 (PubChem CID 157188235) has the molecular formula C153H115BrN20PdPt2
and a molecular weight of 2810.22 g/mol.
Molecular Properties
| Compound Name | CID 157188235 |
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| PubChem CID | 157188235 |
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| Molecular Formula | C153H115BrN20PdPt2 |
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| Molecular Weight | 2810.22 g/mol |
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| Exact Mass | 2806.71 |
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| IUPAC Name | — |
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| SMILES | C.C.CC.CC1(C)c2cccnc2-n2c3[c-]c(-n4c5[c-]c(-c6ccccn6)ccc5c5ccccc54)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(-n4c5[c-]c(-c6ccccn6)ccc5c5ccccc54)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(-n4c5ccccc5c5ccc(-c6ccccn6)cc54)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.[C-]#N.[N-]=[N+]=[N-].[Pd+2].[Pt+2].[Pt+2].c1ccc(-c2ccc3c(c2)[nH]c2ccccc23)nc1 |
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| InChI | InChI=1S/C37H26N4.2C37H24N4.C20H15BrN2.C17H12N2.C2H6.CN.2CH4.N3.Pd.2Pt/c3*1-37(2)29-11-7-10-28-27-18-16-24(22-34(27)41(35(28)29)36-30(37)12-8-20-39-36)40-32-14-4-3-9-25(32)26-17-15-23(21-33(26)40)31-13-5-6-19-38-31;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;2*1-2;;;1-3-2;;;/h3-22H,1-2H3;2*3-20H,1-2H3;3-11H,1-2H3;1-11,19H;1-2H3;;2*1H4;;;;/q;2*-2;;;;-1;;;-1;3*+2 |
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| InChIKey | VDGYYZOOUDZIOS-UHFFFAOYSA-N |
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| XLogP | 39.35 |
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| TPSA | 235.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 177 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2810.22 |
| LogP ≤ 5 | 39.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157188235?
The IUPAC name of CID 157188235 (CID 157188235) is not available.
What is the SMILES notation for CID 157188235?
The canonical SMILES for CID 157188235 is C.C.CC.CC1(C)c2cccnc2-n2c3[c-]c(-n4c5[c-]c(-c6ccccn6)ccc5c5ccccc54)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(-n4c5[c-]c(-c6ccccn6)ccc5c5ccccc54)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(-n4c5ccccc5c5ccc(-c6ccccn6)cc54)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.[C-]#N.[N-]=[N+]=[N-].[Pd+2].[Pt+2].[Pt+2].c1ccc(-c2ccc3c(c2)[nH]c2ccccc23)nc1.
What is the InChIKey of CID 157188235?
The InChIKey is VDGYYZOOUDZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4.2C37H24N4.C20H15BrN2.C17H12N2.C2H6.CN.2CH4.N3.Pd.2Pt/c3*1-37(2)29-11-7-10-28-27-18-16-24(22-34(27)41(35(28)29)36-30(37)12-8-20-39-36)40-32-14-4-3-9-25(32)26-17-15-23(21-33(26)40)31-13-5-6-19-38-31;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;2*1-2;;;1-3-2;;;/h3-22H,1-2H3;2*3-20H,1-2H3;3-11H,1-2H3;1-11,19H;1-2H3;;2*1H4;;;;/q;2*-2;;;;-1;;;-1;3*+2.
What are the key properties of CID 157188235?
CID 157188235 has a molecular weight of 2810.22 g/mol, XLogP of 39.35, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157188235 is sourced from PubChem (CID 157188235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).