About (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane)
(4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane) (PubChem CID 10930495) has the molecular formula C39H61P2Rh-
and a molecular weight of 694.77 g/mol. Its IUPAC name is (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane).
Molecular Properties
| Compound Name | (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane) |
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| PubChem CID | 10930495 |
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| Molecular Formula | C39H61P2Rh- |
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| Molecular Weight | 694.77 g/mol |
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| Exact Mass | 694.33 |
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| IUPAC Name | (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane) |
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| SMILES | CC(C)(C)C(=C=C=[Rh])c1ccccc1.CC(C)P(C(C)C)C(C)C.CC(C)P(C(C)C)C(C)C.[C-]#Cc1ccccc1 |
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| InChI | InChI=1S/C13H14.2C9H21P.C8H5.Rh/c1-5-12(13(2,3)4)11-9-7-6-8-10-11;2*1-7(2)10(8(3)4)9(5)6;1-2-8-6-4-3-5-7-8;/h6-10H,2-4H3;2*7-9H,1-6H3;3-7H;/q;;;-1; |
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| InChIKey | KHYKVUQXXZRZFL-UHFFFAOYSA-N |
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| XLogP | 12.23 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.77 |
| LogP ≤ 5 | 12.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane)?
The IUPAC name of (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane) (CID 10930495) is (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane).
What is the SMILES notation for (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane)?
The canonical SMILES for (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane) is CC(C)(C)C(=C=C=[Rh])c1ccccc1.CC(C)P(C(C)C)C(C)C.CC(C)P(C(C)C)C(C)C.[C-]#Cc1ccccc1.
What is the InChIKey of (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane)?
The InChIKey is KHYKVUQXXZRZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.2C9H21P.C8H5.Rh/c1-5-12(13(2,3)4)11-9-7-6-8-10-11;2*1-7(2)10(8(3)4)9(5)6;1-2-8-6-4-3-5-7-8;/h6-10H,2-4H3;2*7-9H,1-6H3;3-7H;/q;;;-1;.
What are the key properties of (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane)?
(4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane) has a molecular weight of 694.77 g/mol, XLogP of 12.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane) is sourced from PubChem (CID 10930495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).