1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium

C34H53Cl2NORu- — CID 170637350

IUPAC1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
SMILESC#C/C(=C(\C=C/CC(C)(C)C)C(C)(C)C)N1[CH-]C(C)(C)CC1(C)C.CC(C)Oc1ccccc1/C=[Ru]/Cl.CCl
InChIInChI=1S/C23H38N.C10H12O.CH3Cl.ClH.Ru/c1-12-19(24-17-22(8,9)16-23(24,10)11)18(21(5,6)7)14-13-15-20(2,3)4;1-8(2)11-10-7-5-4-6-9(10)3;1-2;;/h1,13-14,17H,15-16H2,2-11H3;3-8H,1-2H3;1H3;1H;/q-1;;;;+1/p-1/b14-13-,19-18-;;;;
InChIKeyRSLOLTHBRMSDGP-NLQLEKGMSA-M
MW663.78 g/mol
LogP10.30
Rot. Bonds6

About 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium

1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (PubChem CID 170637350) has the molecular formula C34H53Cl2NORu- and a molecular weight of 663.78 g/mol. Its IUPAC name is 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.

Molecular Properties

Compound Name1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
PubChem CID170637350
Molecular FormulaC34H53Cl2NORu-
Molecular Weight663.78 g/mol
Exact Mass663.26
IUPAC Name1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
SMILESC#C/C(=C(\C=C/CC(C)(C)C)C(C)(C)C)N1[CH-]C(C)(C)CC1(C)C.CC(C)Oc1ccccc1/C=[Ru]/Cl.CCl
InChIInChI=1S/C23H38N.C10H12O.CH3Cl.ClH.Ru/c1-12-19(24-17-22(8,9)16-23(24,10)11)18(21(5,6)7)14-13-15-20(2,3)4;1-8(2)11-10-7-5-4-6-9(10)3;1-2;;/h1,13-14,17H,15-16H2,2-11H3;3-8H,1-2H3;1H3;1H;/q-1;;;;+1/p-1/b14-13-,19-18-;;;;
InChIKeyRSLOLTHBRMSDGP-NLQLEKGMSA-M
XLogP10.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?
The IUPAC name of 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium (CID 170637350) is 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium.
What is the SMILES notation for 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?
The canonical SMILES for 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is C#C/C(=C(\C=C/CC(C)(C)C)C(C)(C)C)N1[CH-]C(C)(C)CC1(C)C.CC(C)Oc1ccccc1/C=[Ru]/Cl.CCl.
What is the InChIKey of 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?
The InChIKey is RSLOLTHBRMSDGP-NLQLEKGMSA-M. The full InChI is InChI=1S/C23H38N.C10H12O.CH3Cl.ClH.Ru/c1-12-19(24-17-22(8,9)16-23(24,10)11)18(21(5,6)7)14-13-15-20(2,3)4;1-8(2)11-10-7-5-4-6-9(10)3;1-2;;/h1,13-14,17H,15-16H2,2-11H3;3-8H,1-2H3;1H3;1H;/q-1;;;;+1/p-1/b14-13-,19-18-;;;;.
What are the key properties of 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium?
1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium has a molecular weight of 663.78 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-4-tert-butyl-8,8-dimethylnona-3,5-dien-1-yn-3-yl]-2,2,4,4-tetramethylpyrrolidin-5-ide;chloromethane;chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium is sourced from PubChem (CID 170637350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).