7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]

C55H90 — CID 168816999

IUPAC7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]
SMILESCC1CC2CCC3C(CC4CCC5C(C43)C3C4CCC(C(C)(C)C)CC4CCC3C53C(C4CCCCC4)C(C4CCCCC4)C3C3CCCCC3)C2CC1C
InChIInChI=1S/C55H90/c1-33-29-38-21-25-43-45(44(38)30-34(33)2)32-40-23-28-47-51(48(40)43)50-42-26-24-41(54(3,4)5)31-39(42)22-27-46(50)55(47)52(36-17-11-7-12-18-36)49(35-15-9-6-10-16-35)53(55)37-19-13-8-14-20-37/h33-53H,6-32H2,1-5H3
InChIKeyRLKCMNWBCUHAQW-UHFFFAOYSA-N
MW751.32 g/mol
LogP15.68
Rot. Bonds3

About 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]

7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane] (PubChem CID 168816999) has the molecular formula C55H90 and a molecular weight of 751.32 g/mol. Its IUPAC name is 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane].

Molecular Properties

Compound Name7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]
PubChem CID168816999
Molecular FormulaC55H90
Molecular Weight751.32 g/mol
Exact Mass750.70
IUPAC Name7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]
SMILESCC1CC2CCC3C(CC4CCC5C(C43)C3C4CCC(C(C)(C)C)CC4CCC3C53C(C4CCCCC4)C(C4CCCCC4)C3C3CCCCC3)C2CC1C
InChIInChI=1S/C55H90/c1-33-29-38-21-25-43-45(44(38)30-34(33)2)32-40-23-28-47-51(48(40)43)50-42-26-24-41(54(3,4)5)31-39(42)22-27-46(50)55(47)52(36-17-11-7-12-18-36)49(35-15-9-6-10-16-35)53(55)37-19-13-8-14-20-37/h33-53H,6-32H2,1-5H3
InChIKeyRLKCMNWBCUHAQW-UHFFFAOYSA-N
XLogP15.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.32
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane] 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

22'-tert-butyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.019,28.020,25]octacosane]
CID 168817062
16-tert-butyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 123410307
26-(1,8-dicyclohexyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)-3,5-dimethylnonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriacontane
CID 171769247
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
6,16-dimethylheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosane
CID 91007754
4,6-dimethylpentacyclo[8.6.1.12,5.013,17.08,18]octadecane
CID 90872999
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;tert-butylcyclobutane;tert-butylcyclopropane
CID 167686199
1,3-dimethyl-1,2,3,3a,4,4a,5,6,7,8,8a,8b-dodecahydrocyclopenta[a]indene
CID 164599475
4-(4-tert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 58527703
heptacyclo[14.7.1.02,14.03,11.04,8.05,23.020,24]tetracosane
CID 91257687
4-cyclopentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 141155389
cyclohexyl-[4-(3,5-ditert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-methyl-(2,3,4,5-tetramethylcyclopentyl)silane
CID 164791074

Frequently Asked Questions

What is the IUPAC name of 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]?
The IUPAC name of 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane] (CID 168816999) is 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane].
What is the SMILES notation for 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]?
The canonical SMILES for 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane] is CC1CC2CCC3C(CC4CCC5C(C43)C3C4CCC(C(C)(C)C)CC4CCC3C53C(C4CCCCC4)C(C4CCCCC4)C3C3CCCCC3)C2CC1C.
What is the InChIKey of 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]?
The InChIKey is RLKCMNWBCUHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H90/c1-33-29-38-21-25-43-45(44(38)30-34(33)2)32-40-23-28-47-51(48(40)43)50-42-26-24-41(54(3,4)5)31-39(42)22-27-46(50)55(47)52(36-17-11-7-12-18-36)49(35-15-9-6-10-16-35)53(55)37-19-13-8-14-20-37/h33-53H,6-32H2,1-5H3.
What are the key properties of 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]?
7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane] has a molecular weight of 751.32 g/mol, XLogP of 15.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-tert-butyl-2,3,4-tricyclohexyl-22',23'-dimethylspiro[cyclobutane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane] is sourced from PubChem (CID 168816999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).