1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane

C56H108 — CID 101044420

IUPAC1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane
SMILESCC(C)C(C)(C)C1C(C(C)(C)C(C)C)C2(C(C)(C)C(C)C)C1(C(C)(C)C(C)C)C1(C(C)(C)C(C)C)C(C(C)(C)C(C)C)C(C(C)(C)C(C)C)C21C(C)(C)C(C)C
InChIInChI=1S/C56H108/c1-33(2)45(17,18)41-42(46(19,20)34(3)4)54(50(27,28)38(11)12)53(41,49(25,26)37(9)10)55(51(29,30)39(13)14)43(47(21,22)35(5)6)44(48(23,24)36(7)8)56(54,55)52(31,32)40(15)16/h33-44H,1-32H3
InChIKeyWIOOBACINVNJFT-UHFFFAOYSA-N
MW781.48 g/mol
LogP17.90
Rot. Bonds16

About 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane

1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane (PubChem CID 101044420) has the molecular formula C56H108 and a molecular weight of 781.48 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane
PubChem CID101044420
Molecular FormulaC56H108
Molecular Weight781.48 g/mol
Exact Mass780.85
IUPAC Name1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane
SMILESCC(C)C(C)(C)C1C(C(C)(C)C(C)C)C2(C(C)(C)C(C)C)C1(C(C)(C)C(C)C)C1(C(C)(C)C(C)C)C(C(C)(C)C(C)C)C(C(C)(C)C(C)C)C21C(C)(C)C(C)C
InChIInChI=1S/C56H108/c1-33(2)45(17,18)41-42(46(19,20)34(3)4)54(50(27,28)38(11)12)53(41,49(25,26)37(9)10)55(51(29,30)39(13)14)43(47(21,22)35(5)6)44(48(23,24)36(7)8)56(54,55)52(31,32)40(15)16/h33-44H,1-32H3
InChIKeyWIOOBACINVNJFT-UHFFFAOYSA-N
XLogP17.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.48
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dimethylbutan-2-yl)-3-methylaziridine
CID 90853781
4-(2,3-dimethylbutan-2-yl)-1,1-dimethylcyclohexane
CID 142139515
1-(2,3-dimethylbutan-2-yl)-1,2,2,3,4-pentamethylcyclobutane
CID 91502764
3-tert-butyl-2-(2,3-dimethylbutan-2-yl)-1,1,2,3,4-pentamethyl-4-(2,3,3-trimethylbutan-2-yl)cyclopentane
CID 91314915
2,3-dimethylbutan-2-ylazanium
CID 19594176
2,3-dimethyl(213C)butan-2-ol
CID 100985919
2,2-dibromo-3-methylbutane
CID 13047634
CID 123563572
CID 123563572
3-(2,3-dimethylbutan-2-yl)-1,2-dimethyl-1-propylcyclobutane
CID 123889417
2-(2,3-dimethylbutan-2-yl)-4-methylbicyclo[3.2.0]heptane
CID 123217578
2-(2,3-dimethylbutan-2-yl)-5-methylcyclohexan-1-ol
CID 64766518
2-(2,3-dimethylbutan-2-yl)-1-methyl-3,4,5-tri(propan-2-yl)pyrrolidine
CID 155188608

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane?
The IUPAC name of 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane (CID 101044420) is 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane?
The canonical SMILES for 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane is CC(C)C(C)(C)C1C(C(C)(C)C(C)C)C2(C(C)(C)C(C)C)C1(C(C)(C)C(C)C)C1(C(C)(C)C(C)C)C(C(C)(C)C(C)C)C(C(C)(C)C(C)C)C21C(C)(C)C(C)C.
What is the InChIKey of 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane?
The InChIKey is WIOOBACINVNJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H108/c1-33(2)45(17,18)41-42(46(19,20)34(3)4)54(50(27,28)38(11)12)53(41,49(25,26)37(9)10)55(51(29,30)39(13)14)43(47(21,22)35(5)6)44(48(23,24)36(7)8)56(54,55)52(31,32)40(15)16/h33-44H,1-32H3.
What are the key properties of 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane?
1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane has a molecular weight of 781.48 g/mol, XLogP of 17.90, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octakis(2,3-dimethylbutan-2-yl)tricyclo[4.2.0.02,5]octane is sourced from PubChem (CID 101044420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).