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]

C49H84 — CID 168816620

IUPAC3,5-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]
SMILESCCC(CC)C1CC(C(CC)CC)C(C(C)C)C2(C1)C1CC(C(C)C)C3CCCCC3C1C1C3CC4CC5CCCCC5CC4C3CCC12
InChIInChI=1S/C49H84/c1-9-31(10-2)36-26-42(32(11-3)12-4)48(30(7)8)49(28-36)44-22-21-38-41-24-34-18-14-13-17-33(34)23-35(41)25-43(38)47(44)46-39-20-16-15-19-37(39)40(29(5)6)27-45(46)49/h29-48H,9-28H2,1-8H3
InChIKeyLICOCGZOZNHVPX-UHFFFAOYSA-N
MW673.21 g/mol
LogP14.37
Rot. Bonds8

About 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]

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] (PubChem CID 168816620) has the molecular formula C49H84 and a molecular weight of 673.21 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3,5-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]
PubChem CID168816620
Molecular FormulaC49H84
Molecular Weight673.21 g/mol
Exact Mass672.66
IUPAC Name3,5-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]
SMILESCCC(CC)C1CC(C(CC)CC)C(C(C)C)C2(C1)C1CC(C(C)C)C3CCCCC3C1C1C3CC4CC5CCCCC5CC4C3CCC12
InChIInChI=1S/C49H84/c1-9-31(10-2)36-26-42(32(11-3)12-4)48(30(7)8)49(28-36)44-22-21-38-41-24-34-18-14-13-17-33(34)23-35(41)25-43(38)47(44)46-39-20-16-15-19-37(39)40(29(5)6)27-45(46)49/h29-48H,9-28H2,1-8H3
InChIKeyLICOCGZOZNHVPX-UHFFFAOYSA-N
XLogP14.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.21
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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] with MolForge

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Related Compounds

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
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
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
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
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
3,5,5',7'-tetramethylspiro[cyclohexane-1,9'-hexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosane]
CID 168816168
hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosane
CID 162283113
N-cyclohexyl-N-[4-[6-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11,11a,11b-hexadecahydro-1H-benzo[a]fluoren-9-yl]cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-1-amine
CID 171755049
1-cyclohexyl-4-(1-cyclohexylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140664709
bis(2-methoxybutane);tricyclo[5.2.1.02,6]decane
CID 90978472

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCC(CC)C1CC(C(CC)CC)C(C(C)C)C2(C1)C1CC(C(C)C)C3CCCCC3C1C1C3CC4CC5CCCCC5CC4C3CCC12.
What is the InChIKey of 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]?
The InChIKey is LICOCGZOZNHVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84/c1-9-31(10-2)36-26-42(32(11-3)12-4)48(30(7)8)49(28-36)44-22-21-38-41-24-34-18-14-13-17-33(34)23-35(41)25-43(38)47(44)46-39-20-16-15-19-37(39)40(29(5)6)27-45(46)49/h29-48H,9-28H2,1-8H3.
What are the key properties of 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]?
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] has a molecular weight of 673.21 g/mol, XLogP of 14.37, 8 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'-di(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 168816620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).