3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene

C50H58 — CID 145474560

IUPAC3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CCC=C2C=CC3=CC(C(C)(C)C)=CC4=CC3C2=C1C=C4.CC1(C)c2ccccc2-c2ccccc21.CC1=C(C(C)C)C=CCC1
InChIInChI=1S/C25H28.C15H14.C10H16/c1-16(2)21-8-6-7-18-10-11-19-15-20(25(3,4)5)13-17-9-12-22(21)24(18)23(19)14-17;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-8(2)10-7-5-4-6-9(10)3/h7-16,23H,6H2,1-5H3;3-10H,1-2H3;5,7-8H,4,6H2,1-3H3
InChIKeyAXQDJTHHHDTZTQ-UHFFFAOYSA-N
MW659.01 g/mol
LogP14.09
Rot. Bonds2

About 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene

3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 145474560) has the molecular formula C50H58 and a molecular weight of 659.01 g/mol. Its IUPAC name is 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID145474560
Molecular FormulaC50H58
Molecular Weight659.01 g/mol
Exact Mass658.45
IUPAC Name3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CCC=C2C=CC3=CC(C(C)(C)C)=CC4=CC3C2=C1C=C4.CC1(C)c2ccccc2-c2ccccc21.CC1=C(C(C)C)C=CCC1
InChIInChI=1S/C25H28.C15H14.C10H16/c1-16(2)21-8-6-7-18-10-11-19-15-20(25(3,4)5)13-17-9-12-22(21)24(18)23(19)14-17;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-8(2)10-7-5-4-6-9(10)3/h7-16,23H,6H2,1-5H3;3-10H,1-2H3;5,7-8H,4,6H2,1-3H3
InChIKeyAXQDJTHHHDTZTQ-UHFFFAOYSA-N
XLogP14.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.01
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene (CID 145474560) is 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CCC=C2C=CC3=CC(C(C)(C)C)=CC4=CC3C2=C1C=C4.CC1(C)c2ccccc2-c2ccccc21.CC1=C(C(C)C)C=CCC1.
What is the InChIKey of 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is AXQDJTHHHDTZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28.C15H14.C10H16/c1-16(2)21-8-6-7-18-10-11-19-15-20(25(3,4)5)13-17-9-12-22(21)24(18)23(19)14-17;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-8(2)10-7-5-4-6-9(10)3/h7-16,23H,6H2,1-5H3;3-10H,1-2H3;5,7-8H,4,6H2,1-3H3.
What are the key properties of 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene?
3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 659.01 g/mol, XLogP of 14.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-12-propan-2-yltetracyclo[11.3.2.05,15.08,14]octadeca-1(16),2,4,6,8,11,13,17-octaene;9,9-dimethylfluorene;1-methyl-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 145474560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).