hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide

C28H34Hf-2 — CID 175741056

IUPAChafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide
SMILESCCCCCC1=[C-]Cc2cc3ccccc3cc21.Cc1c(C)c(C)[c-](C)c1C.[Hf]
InChIInChI=1S/C18H19.C10H15.Hf/c1-2-3-4-7-14-10-11-17-12-15-8-5-6-9-16(15)13-18(14)17;1-6-7(2)9(4)10(5)8(6)3;/h5-6,8-9,12-13H,2-4,7,11H2,1H3;1-5H3;/q2*-1;
InChIKeyMSGALVGSYUFNAI-UHFFFAOYSA-N
MW549.07 g/mol
LogP8.11
Rot. Bonds4

About hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide

hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide (PubChem CID 175741056) has the molecular formula C28H34Hf-2 and a molecular weight of 549.07 g/mol. Its IUPAC name is hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide.

Molecular Properties

Compound Namehafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide
PubChem CID175741056
Molecular FormulaC28H34Hf-2
Molecular Weight549.07 g/mol
Exact Mass550.21
IUPAC Namehafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide
SMILESCCCCCC1=[C-]Cc2cc3ccccc3cc21.Cc1c(C)c(C)[c-](C)c1C.[Hf]
InChIInChI=1S/C18H19.C10H15.Hf/c1-2-3-4-7-14-10-11-17-12-15-8-5-6-9-16(15)13-18(14)17;1-6-7(2)9(4)10(5)8(6)3;/h5-6,8-9,12-13H,2-4,7,11H2,1H3;1-5H3;/q2*-1;
InChIKeyMSGALVGSYUFNAI-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide?
The IUPAC name of hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide (CID 175741056) is hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide.
What is the SMILES notation for hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide?
The canonical SMILES for hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide is CCCCCC1=[C-]Cc2cc3ccccc3cc21.Cc1c(C)c(C)[c-](C)c1C.[Hf].
What is the InChIKey of hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide?
The InChIKey is MSGALVGSYUFNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19.C10H15.Hf/c1-2-3-4-7-14-10-11-17-12-15-8-5-6-9-16(15)13-18(14)17;1-6-7(2)9(4)10(5)8(6)3;/h5-6,8-9,12-13H,2-4,7,11H2,1H3;1-5H3;/q2*-1;.
What are the key properties of hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide?
hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide has a molecular weight of 549.07 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;3-pentyl-1,2-dihydrocyclopenta[b]naphthalen-2-ide is sourced from PubChem (CID 175741056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).