2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium

C29H53HfN2-5 — CID 169305029

IUPAC2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium
SMILESCCCCC1CCC2CCC3CCC(C4CCCC5CCCCC54)[N-]C3C2[N-]1.[CH3-].[CH3-].[CH3-].[Hf]
InChIInChI=1S/C26H44N2.3CH3.Hf/c1-2-3-9-21-16-14-19-12-13-20-15-17-24(28-26(20)25(19)27-21)23-11-6-8-18-7-4-5-10-22(18)23;;;;/h18-26H,2-17H2,1H3;3*1H3;/q-2;3*-1;
InChIKeyDEJOXDPEBDOADW-UHFFFAOYSA-N
MW608.25 g/mol
LogP8.97
Rot. Bonds4

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium (PubChem CID 169305029) has the molecular formula C29H53HfN2-5 and a molecular weight of 608.25 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium
PubChem CID169305029
Molecular FormulaC29H53HfN2-5
Molecular Weight608.25 g/mol
Exact Mass609.37
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium
SMILESCCCCC1CCC2CCC3CCC(C4CCCC5CCCCC54)[N-]C3C2[N-]1.[CH3-].[CH3-].[CH3-].[Hf]
InChIInChI=1S/C26H44N2.3CH3.Hf/c1-2-3-9-21-16-14-19-12-13-20-15-17-24(28-26(20)25(19)27-21)23-11-6-8-18-7-4-5-10-22(18)23;;;;/h18-26H,2-17H2,1H3;3*1H3;/q-2;3*-1;
InChIKeyDEJOXDPEBDOADW-UHFFFAOYSA-N
XLogP8.97
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.25
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium with MolForge

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Related Compounds

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CID 97184727
1-(5-butylcyclopentadecyl)-2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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CID 146793992
acetylene;1-butyl-2-(2-methylcyclopentyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methanamine;prop-1-yne
CID 144586969
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
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1-butyl-5-cyclohexylcyclopentadecane
CID 58552501
1-[2-(2-methyl-5-pentylcyclopentyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium (CID 169305029) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium is CCCCC1CCC2CCC3CCC(C4CCCC5CCCCC54)[N-]C3C2[N-]1.[CH3-].[CH3-].[CH3-].[Hf].
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium?
The InChIKey is DEJOXDPEBDOADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2.3CH3.Hf/c1-2-3-9-21-16-14-19-12-13-20-15-17-24(28-26(20)25(19)27-21)23-11-6-8-18-7-4-5-10-22(18)23;;;;/h18-26H,2-17H2,1H3;3*1H3;/q-2;3*-1;.
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium?
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium has a molecular weight of 608.25 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-butyl-2,3,4,4a,5,6,6a,7,8,9,10a,10b-dodecahydro-1,10-phenanthroline-1,10-diide;carbanide;hafnium is sourced from PubChem (CID 169305029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).