lithium 1-cyclopenta-1,4-dien-1-ylpentaphene

C27H17Li — CID 175065646

IUPAClithium 1-cyclopenta-1,4-dien-1-ylpentaphene
SMILES[C-]1=C(c2cccc3cc4ccc5cc6ccccc6cc5c4cc23)C=CC1.[Li+]
InChIInChI=1S/C27H17.Li/c1-2-7-18(6-1)24-11-5-10-21-15-23-13-12-22-14-19-8-3-4-9-20(19)16-25(22)27(23)17-26(21)24;/h1,3-6,8-17H,2H2;/q-1;+1
InChIKeyQSODAZSPDWWCOY-UHFFFAOYSA-N
MW348.37 g/mol
LogP4.45
Rot. Bonds1

About lithium 1-cyclopenta-1,4-dien-1-ylpentaphene

lithium 1-cyclopenta-1,4-dien-1-ylpentaphene (PubChem CID 175065646) has the molecular formula C27H17Li and a molecular weight of 348.37 g/mol. Its IUPAC name is lithium 1-cyclopenta-1,4-dien-1-ylpentaphene.

Molecular Properties

Compound Namelithium 1-cyclopenta-1,4-dien-1-ylpentaphene
PubChem CID175065646
Molecular FormulaC27H17Li
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Namelithium 1-cyclopenta-1,4-dien-1-ylpentaphene
SMILES[C-]1=C(c2cccc3cc4ccc5cc6ccccc6cc5c4cc23)C=CC1.[Li+]
InChIInChI=1S/C27H17.Li/c1-2-7-18(6-1)24-11-5-10-21-15-23-13-12-22-14-19-8-3-4-9-20(19)16-25(22)27(23)17-26(21)24;/h1,3-6,8-17H,2H2;/q-1;+1
InChIKeyQSODAZSPDWWCOY-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

carbanide;1-cyclopenta-1,4-dien-1-ylphenanthrene;platinum(4+)
CID 22129003
1-(2-phenylphenyl)anthracene
CID 21435778
N-pentaphen-1-ylpentaphen-1-amine
CID 173215967
5-anthracen-1-ylbenzo[a]anthracene
CID 123576317
CID 157090523
CID 157090523
9,10-di(anthracen-1-yl)anthracene
CID 58645093
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
hydron;1-phenylanthracene
CID 174351162
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
15,26-dinaphthalen-1-ylhexacyclo[12.12.0.03,12.04,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 22900021

Frequently Asked Questions

What is the IUPAC name of lithium 1-cyclopenta-1,4-dien-1-ylpentaphene?
The IUPAC name of lithium 1-cyclopenta-1,4-dien-1-ylpentaphene (CID 175065646) is lithium 1-cyclopenta-1,4-dien-1-ylpentaphene.
What is the SMILES notation for lithium 1-cyclopenta-1,4-dien-1-ylpentaphene?
The canonical SMILES for lithium 1-cyclopenta-1,4-dien-1-ylpentaphene is [C-]1=C(c2cccc3cc4ccc5cc6ccccc6cc5c4cc23)C=CC1.[Li+].
What is the InChIKey of lithium 1-cyclopenta-1,4-dien-1-ylpentaphene?
The InChIKey is QSODAZSPDWWCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17.Li/c1-2-7-18(6-1)24-11-5-10-21-15-23-13-12-22-14-19-8-3-4-9-20(19)16-25(22)27(23)17-26(21)24;/h1,3-6,8-17H,2H2;/q-1;+1.
What are the key properties of lithium 1-cyclopenta-1,4-dien-1-ylpentaphene?
lithium 1-cyclopenta-1,4-dien-1-ylpentaphene has a molecular weight of 348.37 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-cyclopenta-1,4-dien-1-ylpentaphene is sourced from PubChem (CID 175065646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).