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]

C49H84 — CID 168817062

IUPAC22'-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]
SMILESCCC(C)(CC)C1CC(C(C)(CC)CC)CC2(C1)C1CC3CCCCC3CC1C1C3C(CCC12)CC1C2CC(C(C)(C)C)CCC2CCC13
InChIInChI=1S/C49H84/c1-10-47(8,11-2)36-27-37(48(9,12-3)13-4)30-49(29-36)42-23-20-34-25-40-38(22-19-31-18-21-35(28-39(31)40)46(5,6)7)44(34)45(42)41-24-32-16-14-15-17-33(32)26-43(41)49/h31-45H,10-30H2,1-9H3
InChIKeyVHCMWGMDZFJYDR-UHFFFAOYSA-N
MW673.21 g/mol
LogP14.65
Rot. Bonds6

About 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]

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] (PubChem CID 168817062) has the molecular formula C49H84 and a molecular weight of 673.21 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name22'-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]
PubChem CID168817062
Molecular FormulaC49H84
Molecular Weight673.21 g/mol
Exact Mass672.66
IUPAC Name22'-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]
SMILESCCC(C)(CC)C1CC(C(C)(CC)CC)CC2(C1)C1CC3CCCCC3CC1C1C3C(CCC12)CC1C2CC(C(C)(C)C)CCC2CCC13
InChIInChI=1S/C49H84/c1-10-47(8,11-2)36-27-37(48(9,12-3)13-4)30-49(29-36)42-23-20-34-25-40-38(22-19-31-18-21-35(28-39(31)40)46(5,6)7)44(34)45(42)41-24-32-16-14-15-17-33(32)26-43(41)49/h31-45H,10-30H2,1-9H3
InChIKeyVHCMWGMDZFJYDR-UHFFFAOYSA-N
XLogP14.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.21
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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] with MolForge

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Related Compounds

13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]
CID 168816965
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
15',18',18'-trimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosane]
CID 168816899
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
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
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
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
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
4-cyclopentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 141155389
N-[(4-tert-butyl-2-cyclopentylcyclohexyl)methyl]ethanamine
CID 81031059
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;tert-butylcyclobutane;tert-butylcyclopropane
CID 167686199
hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosane
CID 162283113

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCC(C)(CC)C1CC(C(C)(CC)CC)CC2(C1)C1CC3CCCCC3CC1C1C3C(CCC12)CC1C2CC(C(C)(C)C)CCC2CCC13.
What is the InChIKey of 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]?
The InChIKey is VHCMWGMDZFJYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84/c1-10-47(8,11-2)36-27-37(48(9,12-3)13-4)30-49(29-36)42-23-20-34-25-40-38(22-19-31-18-21-35(28-39(31)40)46(5,6)7)44(34)45(42)41-24-32-16-14-15-17-33(32)26-43(41)49/h31-45H,10-30H2,1-9H3.
What are the key properties of 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]?
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] has a molecular weight of 673.21 g/mol, XLogP of 14.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 168817062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).