(4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane)

C39H61P2Rh- — CID 10930495

IUPAC(4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane)
SMILESCC(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
InChIInChI=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;
InChIKeyKHYKVUQXXZRZFL-UHFFFAOYSA-N
MW694.77 g/mol
LogP12.23
Rot. Bonds7

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)
PubChem CID10930495
Molecular FormulaC39H61P2Rh-
Molecular Weight694.77 g/mol
Exact Mass694.33
IUPAC Name(4,4-dimethyl-3-phenylpenta-1,2-dienylidene)rhodium;ethynylbenzene;bis(tri(propan-2-yl)phosphane)
SMILESCC(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
InChIInChI=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;
InChIKeyKHYKVUQXXZRZFL-UHFFFAOYSA-N
XLogP12.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

ethynylbenzene;gold(1+);phosphane
CID 87270292
carbanide;2-phenylethenylidenerhodium;bis(tri(propan-2-yl)phosphane)
CID 11038817
1-methoxy-4,4-dimethyl-3-phenylpenta-1,2-dien-1-ol
CID 134922212
carbon monoxide;1,1-diphenylprop-2-ynyl acetate;rhodium;bis(tri(propan-2-yl)phosphane)
CID 10974514
CID 54697932
CID 54697932
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-phenylpropan-1-one
CID 112588356
CID 10919715
CID 10919715
[(2-methylpropylamino)-phenylmethylidene]chromium
CID 177489143
(2S)-3-phenylpentan-2-ol
CID 45048673
9-benzhydrylidene-2-ethynylfluorene
CID 101435215
methyl 2,2,3-trimethyl-4-phenylhexanoate
CID 155280423
5-hydroxy-1-phenylhexane-1,4-dione
CID 102259650

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).