1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene

C60H90Cl2F6N3O5Ru- — CID 157269486

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene
SMILESC=C(F)F.C=COCCCC.CC(C)COC(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CC(F)=C(F)F.CCCCOC=C(C)F
InChIInChI=1S/C27H39N2.C15H21NO3.C7H13FO.C6H12O.C3H3F3.C2H2F2.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-10(2)9-18-15(17)16-13-6-7-14(12(5)8-13)19-11(3)4;1-3-4-5-9-6-7(2)8;1-3-5-6-7-4-2;1-2(4)3(5)6;1-2(3)4;;;/h9-14,17-21H,15-16H2,1-8H3;5-8,10-11H,9H2,1-4H3,(H,16,17);6H,3-5H2,1-2H3;4H,2-3,5-6H2,1H3;1H3;1H2;2*1H;/q-1;;;;;;;;+2/p-2
InChIKeyPQACQZSGSDJZIC-UHFFFAOYSA-L
MW1219.36 g/mol
LogP20.44
Rot. Bonds20

About 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene (PubChem CID 157269486) has the molecular formula C60H90Cl2F6N3O5Ru- and a molecular weight of 1219.36 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene
PubChem CID157269486
Molecular FormulaC60H90Cl2F6N3O5Ru-
Molecular Weight1219.36 g/mol
Exact Mass1218.52
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene
SMILESC=C(F)F.C=COCCCC.CC(C)COC(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CC(F)=C(F)F.CCCCOC=C(C)F
InChIInChI=1S/C27H39N2.C15H21NO3.C7H13FO.C6H12O.C3H3F3.C2H2F2.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-10(2)9-18-15(17)16-13-6-7-14(12(5)8-13)19-11(3)4;1-3-4-5-9-6-7(2)8;1-3-5-6-7-4-2;1-2(4)3(5)6;1-2(3)4;;;/h9-14,17-21H,15-16H2,1-8H3;5-8,10-11H,9H2,1-4H3,(H,16,17);6H,3-5H2,1-2H3;4H,2-3,5-6H2,1H3;1H3;1H2;2*1H;/q-1;;;;;;;;+2/p-2
InChIKeyPQACQZSGSDJZIC-UHFFFAOYSA-L
XLogP20.44
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.36
LogP ≤ 520.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene with MolForge

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Related Compounds

dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium
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dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium
CID 59273372
benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;carbanide
CID 59365574
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate
CID 160806646
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2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate
CID 59319780
3-(2-methylpropoxycarbonylamino)propyl N-(3,4-difluorophenyl)carbamate
CID 69129681
butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene (CID 157269486) is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene is C=C(F)F.C=COCCCC.CC(C)COC(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)Cl)c1.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CC(F)=C(F)F.CCCCOC=C(C)F.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene?
The InChIKey is PQACQZSGSDJZIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H39N2.C15H21NO3.C7H13FO.C6H12O.C3H3F3.C2H2F2.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-10(2)9-18-15(17)16-13-6-7-14(12(5)8-13)19-11(3)4;1-3-4-5-9-6-7(2)8;1-3-5-6-7-4-2;1-2(4)3(5)6;1-2(3)4;;;/h9-14,17-21H,15-16H2,1-8H3;5-8,10-11H,9H2,1-4H3,(H,16,17);6H,3-5H2,1-2H3;4H,2-3,5-6H2,1H3;1H3;1H2;2*1H;/q-1;;;;;;;;+2/p-2.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene?
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene has a molecular weight of 1219.36 g/mol, XLogP of 20.44, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium;1,1-difluoroethene;1-ethenoxybutane;1-(2-fluoroprop-1-enoxy)butane;1,1,2-trifluoroprop-1-ene is sourced from PubChem (CID 157269486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).