dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide

About dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide (PubChem CID 171726538) has the molecular formula C39H48Cl2NORu- and a molecular weight of 718.80 g/mol. Its IUPAC name is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide.

Molecular Properties

Compound Name	dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide
PubChem CID	171726538
Molecular Formula	C39H48Cl2NORu-
Molecular Weight	718.80 g/mol
Exact Mass	718.22
IUPAC Name	dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide
SMILES	CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-][C@](C)(c2cccc3ccccc23)CC1(C)C
InChI	InChI=1S/C29H36N.C10H12O.2ClH.Ru/c1-20(2)23-15-11-16-24(21(3)4)27(23)30-19-29(7,18-28(30,5)6)26-17-10-13-22-12-8-9-14-25(22)26;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-17,19-21H,18H2,1-7H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t29-;;;;/m1..../s1
InChIKey	NFGKZCVQXIXAGT-OLOLHFQQSA-L
XLogP	11.74
TPSA	12.47 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide?

The IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide (CID 171726538) is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide.

What is the SMILES notation for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide?

The canonical SMILES for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-][C@](C)(c2cccc3ccccc23)CC1(C)C.

What is the InChIKey of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide?

The InChIKey is NFGKZCVQXIXAGT-OLOLHFQQSA-L. The full InChI is InChI=1S/C29H36N.C10H12O.2ClH.Ru/c1-20(2)23-15-11-16-24(21(3)4)27(23)30-19-29(7,18-28(30,5)6)26-17-10-13-22-12-8-9-14-25(22)26;1-8(2)11-10-7-5-4-6-9(10)3;;;/h8-17,19-21H,18H2,1-7H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2/t29-;;;;/m1..../s1.

What are the key properties of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide?

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide has a molecular weight of 718.80 g/mol, XLogP of 11.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide is sourced from PubChem (CID 171726538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).