1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium

C44H40Y-2 — CID 159907168

IUPAC1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium
SMILESCCCc1cc(CC)cc(CC)c1.[Y].[c-]1ccccc1C1(c2[c-]cccc2)c2ccccc2-c2ccccc2-c2ccccc21
InChIInChI=1S/C31H20.C13H20.Y/c1-3-13-23(14-4-1)31(24-15-5-2-6-16-24)29-21-11-9-19-27(29)25-17-7-8-18-26(25)28-20-10-12-22-30(28)31;1-4-7-13-9-11(5-2)8-12(6-3)10-13;/h1-13,15,17-22H;8-10H,4-7H2,1-3H3;/q-2;;
InChIKeyKDFRCNPCOKHBSO-UHFFFAOYSA-N
MW657.71 g/mol
LogP11.08
Rot. Bonds6

About 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium

1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium (PubChem CID 159907168) has the molecular formula C44H40Y-2 and a molecular weight of 657.71 g/mol. Its IUPAC name is 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium.

Molecular Properties

Compound Name1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium
PubChem CID159907168
Molecular FormulaC44H40Y-2
Molecular Weight657.71 g/mol
Exact Mass657.22
IUPAC Name1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium
SMILESCCCc1cc(CC)cc(CC)c1.[Y].[c-]1ccccc1C1(c2[c-]cccc2)c2ccccc2-c2ccccc2-c2ccccc21
InChIInChI=1S/C31H20.C13H20.Y/c1-3-13-23(14-4-1)31(24-15-5-2-6-16-24)29-21-11-9-19-27(29)25-17-7-8-18-26(25)28-20-10-12-22-30(28)31;1-4-7-13-9-11(5-2)8-12(6-3)10-13;/h1-13,15,17-22H;8-10H,4-7H2,1-3H3;/q-2;;
InChIKeyKDFRCNPCOKHBSO-UHFFFAOYSA-N
XLogP11.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium with MolForge

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Related Compounds

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potassium 9,9-di(phenyl)fluorene
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CID 161042439
5',14'-diethylspiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene]
CID 147955963
9-(4-ethylphenyl)-9-phenylfluorene
CID 149284542
2'-ethyl-9,9-dimethylspiro[anthracene-10,9'-fluorene]
CID 142481262
N-[4-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 146414854
N,N-dimethylethanamine;9,9'-spirobi[fluorene]
CID 165010246
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
9,9-diphenylfluorene;propane
CID 158205050
bis(acetonitrile);bis(9,9-diphenylfluorene);ethane;ethylbenzene;bis(1-ethyl-3,5-dimethylbenzene)
CID 162034367
iridium;pentane-2,4-diol;2-[(9R)-9-phenyl-1H-fluoren-1-id-9-yl]-6-pyridin-2-ylpyridine
CID 170514414

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium?
The IUPAC name of 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium (CID 159907168) is 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium.
What is the SMILES notation for 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium?
The canonical SMILES for 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium is CCCc1cc(CC)cc(CC)c1.[Y].[c-]1ccccc1C1(c2[c-]cccc2)c2ccccc2-c2ccccc2-c2ccccc21.
What is the InChIKey of 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium?
The InChIKey is KDFRCNPCOKHBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20.C13H20.Y/c1-3-13-23(14-4-1)31(24-15-5-2-6-16-24)29-21-11-9-19-27(29)25-17-7-8-18-26(25)28-20-10-12-22-30(28)31;1-4-7-13-9-11(5-2)8-12(6-3)10-13;/h1-13,15,17-22H;8-10H,4-7H2,1-3H3;/q-2;;.
What are the key properties of 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium?
1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium has a molecular weight of 657.71 g/mol, XLogP of 11.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium is sourced from PubChem (CID 159907168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).