3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]

C52H90 — CID 168816674

IUPAC3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]
SMILESCCC(CC)C1CC(C(CC)CC)C(C(C)C)C2(C1)C1CC(C(C)C)C3CCCCC3C1C1C3CC4CC5CCCCC5CC4C3CC(C(C)C)C12
InChIInChI=1S/C52H90/c1-11-33(12-2)38-26-44(34(13-3)14-4)50(32(9)10)52(29-38)47-28-41(30(5)6)39-21-17-18-22-40(39)48(47)49-46-25-37-23-35-19-15-16-20-36(35)24-43(37)45(46)27-42(31(7)8)51(49)52/h30-51H,11-29H2,1-10H3
InChIKeyIEZQDBPUOIMJMR-UHFFFAOYSA-N
MW715.29 g/mol
LogP15.25
Rot. Bonds9

About 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]

3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane] (PubChem CID 168816674) has the molecular formula C52H90 and a molecular weight of 715.29 g/mol. Its IUPAC name is 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane].

Molecular Properties

Compound Name3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]
PubChem CID168816674
Molecular FormulaC52H90
Molecular Weight715.29 g/mol
Exact Mass714.70
IUPAC Name3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]
SMILESCCC(CC)C1CC(C(CC)CC)C(C(C)C)C2(C1)C1CC(C(C)C)C3CCCCC3C1C1C3CC4CC5CCCCC5CC4C3CC(C(C)C)C12
InChIInChI=1S/C52H90/c1-11-33(12-2)38-26-44(34(13-3)14-4)50(32(9)10)52(29-38)47-28-41(30(5)6)39-21-17-18-22-40(39)48(47)49-46-25-37-23-35-19-15-16-20-36(35)24-43(37)45(46)27-42(31(7)8)51(49)52/h30-51H,11-29H2,1-10H3
InChIKeyIEZQDBPUOIMJMR-UHFFFAOYSA-N
XLogP15.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.29
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane] with MolForge

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Related Compounds

3,5-di(pentan-3-yl)-2,10'-di(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]
CID 168816620
3,5-di(pentan-3-yl)-2,10'-di(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.020,25]octacosane]
CID 168816886
2-cyclohexyl-3,5,15'-trimethyl-5'-propan-2-ylspiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosane]
CID 168816964
3,5-bis(3-methylpentan-3-yl)-20'-propan-2-ylspiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.018,27.021,26]octacosane]
CID 168816571
11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]
CID 168816850
8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]
CID 168816781
2,2-dimethyl-3,3a,4,4a,4b,5,6,7,8,8a,9,9a,10,10a-tetradecahydro-1H-cyclopenta[b]fluorene
CID 123139653
bis(2-methoxybutane);tricyclo[5.2.1.02,6]decane
CID 90978472
2-ethyl-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142876945
(2R,3S,5R,6S)-3-butan-2-yl-8-cyclobutyltricyclo[4.2.0.02,5]octane
CID 58965476
2-methyl-1,2,3,3a,4,4a,4b,5,6,7,8,8a,9,9a,10,10a-hexadecahydrocyclopenta[b]fluorene
CID 123788030
hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosane
CID 162283113

Frequently Asked Questions

What is the IUPAC name of 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]?
The IUPAC name of 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane] (CID 168816674) is 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane].
What is the SMILES notation for 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]?
The canonical SMILES for 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane] is CCC(CC)C1CC(C(CC)CC)C(C(C)C)C2(C1)C1CC(C(C)C)C3CCCCC3C1C1C3CC4CC5CCCCC5CC4C3CC(C(C)C)C12.
What is the InChIKey of 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]?
The InChIKey is IEZQDBPUOIMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H90/c1-11-33(12-2)38-26-44(34(13-3)14-4)50(32(9)10)52(29-38)47-28-41(30(5)6)39-21-17-18-22-40(39)48(47)49-46-25-37-23-35-19-15-16-20-36(35)24-43(37)45(46)27-42(31(7)8)51(49)52/h30-51H,11-29H2,1-10H3.
What are the key properties of 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane]?
3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane] has a molecular weight of 715.29 g/mol, XLogP of 15.25, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(pentan-3-yl)-2,10',15'-tri(propan-2-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.020,25]octacosane] is sourced from PubChem (CID 168816674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).