2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane

C37H48 — CID 145196809

IUPAC2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane
SMILESCC.CCC1C=CC=C(C2=C3C=C(C(C)(C)C)C=C4C=CC5=CC(C(C)(C)C)=CC(=C2)C5(C)C43C)C=C1
InChIInChI=1S/C35H42.C2H6/c1-10-23-12-11-13-24(15-14-23)30-21-29-20-27(32(2,3)4)18-25-16-17-26-19-28(33(5,6)7)22-31(30)35(26,9)34(25,29)8;1-2/h11-23H,10H2,1-9H3;1-2H3
InChIKeyGMYNPBHOIABSQN-UHFFFAOYSA-N
MW492.79 g/mol
LogP10.74
Rot. Bonds2

About 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane

2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane (PubChem CID 145196809) has the molecular formula C37H48 and a molecular weight of 492.79 g/mol. Its IUPAC name is 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane.

Molecular Properties

Compound Name2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane
PubChem CID145196809
Molecular FormulaC37H48
Molecular Weight492.79 g/mol
Exact Mass492.38
IUPAC Name2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane
SMILESCC.CCC1C=CC=C(C2=C3C=C(C(C)(C)C)C=C4C=CC5=CC(C(C)(C)C)=CC(=C2)C5(C)C43C)C=C1
InChIInChI=1S/C35H42.C2H6/c1-10-23-12-11-13-24(15-14-23)30-21-29-20-27(32(2,3)4)18-25-16-17-26-19-28(33(5,6)7)22-31(30)35(26,9)34(25,29)8;1-2/h11-23H,10H2,1-9H3;1-2H3
InChIKeyGMYNPBHOIABSQN-UHFFFAOYSA-N
XLogP10.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane with MolForge

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Related Compounds

(12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid
CID 102326437
4-(2,7-ditert-butyl-10b,10c-dimethyl-9-pyridin-4-ylpyren-4-yl)-1-methylpyridin-1-ium
CID 145196676
11-ethylbicyclo[6.5.0]trideca-1(8),2,4,6,9,12-hexaene
CID 91364988
(39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne
CID 11050944
5-ethylcyclopenta-1,3-diene;hafnium
CID 174248869
9,16-ditert-butyl-18,19-dimethyl-4-oxaheptacyclo[9.6.2.02,5.02,6.03,6.07,19.014,18]nonadeca-1(17),7,9,11,13,15-hexaene
CID 101391593
potassium;5-ethylcyclopenta-1,3-diene;hydride
CID 174542607
2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene
CID 89455431
3-ethylcyclopenta-1,4-dien-1-amine
CID 148963944
1,3,5-tritert-butyl-7-(2,4,6-tritert-butylcyclohepta-2,4,6-trien-1-yl)cyclohepta-1,3,5-triene
CID 15250287
6-ethyl-2-methyl-6H-indole
CID 151606870
1-(5-ethylcyclohepta-1,3,6-trien-1-yl)-3-(4-methylphenyl)urea
CID 143225060

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane?
The IUPAC name of 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane (CID 145196809) is 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane.
What is the SMILES notation for 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane?
The canonical SMILES for 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane is CC.CCC1C=CC=C(C2=C3C=C(C(C)(C)C)C=C4C=CC5=CC(C(C)(C)C)=CC(=C2)C5(C)C43C)C=C1.
What is the InChIKey of 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane?
The InChIKey is GMYNPBHOIABSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42.C2H6/c1-10-23-12-11-13-24(15-14-23)30-21-29-20-27(32(2,3)4)18-25-16-17-26-19-28(33(5,6)7)22-31(30)35(26,9)34(25,29)8;1-2/h11-23H,10H2,1-9H3;1-2H3.
What are the key properties of 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane?
2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane has a molecular weight of 492.79 g/mol, XLogP of 10.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-4-(5-ethylcyclohepta-1,3,6-trien-1-yl)-10b,10c-dimethylpyrene;ethane is sourced from PubChem (CID 145196809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).