3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane

C50H84 — CID 142776851

IUPAC3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane
SMILESC1CCCC(C2CC3CCCC(C3)C2)(C2CC3CCCC(C3)C2)CCCC(C2CC3CCCC(C3)C2)CCC(C2CC3CCCC(C3)C2)CC1
InChIInChI=1S/C50H84/c1-2-4-22-50(48-32-40-14-7-15-41(26-40)33-48,49-34-42-16-8-17-43(27-42)35-49)23-9-19-45(47-30-38-12-6-13-39(25-38)31-47)21-20-44(18-3-1)46-28-36-10-5-11-37(24-36)29-46/h36-49H,1-35H2
InChIKeyKYSFALOBLSVJNF-UHFFFAOYSA-N
MW685.22 g/mol
LogP15.38
Rot. Bonds4

About 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane

3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane (PubChem CID 142776851) has the molecular formula C50H84 and a molecular weight of 685.22 g/mol. Its IUPAC name is 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane
PubChem CID142776851
Molecular FormulaC50H84
Molecular Weight685.22 g/mol
Exact Mass684.66
IUPAC Name3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane
SMILESC1CCCC(C2CC3CCCC(C3)C2)(C2CC3CCCC(C3)C2)CCCC(C2CC3CCCC(C3)C2)CCC(C2CC3CCCC(C3)C2)CC1
InChIInChI=1S/C50H84/c1-2-4-22-50(48-32-40-14-7-15-41(26-40)33-48,49-34-42-16-8-17-43(27-42)35-49)23-9-19-45(47-30-38-12-6-13-39(25-38)31-47)21-20-44(18-3-1)46-28-36-10-5-11-37(24-36)29-46/h36-49H,1-35H2
InChIKeyKYSFALOBLSVJNF-UHFFFAOYSA-N
XLogP15.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.22
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane with MolForge

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Related Compounds

1,1-di(cyclooctyl)cyclooctane
CID 23107007
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;bicyclo[2.2.1]heptane;bicyclo[3.2.0]heptane;bicyclo[4.1.0]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.2]nonane;bicyclo[3.3.1]nonane;bicyclo[4.2.1]nonane;bicyclo[5.2.0]nonane;bicyclo[2.2.2]octane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[4.2.0]octane
CID 158844254
bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[1.1.1]pentane;spiro[4.5]decane;spiro[5.5]undecane
CID 159153074
octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine
CID 170074964
pentacyclo[23.18.0.05,21.08,16.029,41]tritetracontane
CID 123459742
tricyclo[11.9.0.05,8]docosane
CID 123241919
hexacyclo[23.22.0.05,20.08,15.028,44.032,40]heptatetracontane
CID 123895586
1,2,3,4,4a,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14,14a,14b-docosahydropicene;1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-octadecahydrochrysene;bicyclo[3.3.2]decane;bicyclo[4.2.2]decane;bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[1.1.1]pentane;bicyclo[4.3.2]undecane;2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;spiro[4.5]decane;spiro[2.5]octane;spiro[5.5]undecane
CID 160544712
bicyclo[5.3.1]undecane
CID 14399147
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261

Frequently Asked Questions

What is the IUPAC name of 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane?
The IUPAC name of 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane (CID 142776851) is 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane?
The canonical SMILES for 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane is C1CCCC(C2CC3CCCC(C3)C2)(C2CC3CCCC(C3)C2)CCCC(C2CC3CCCC(C3)C2)CCC(C2CC3CCCC(C3)C2)CC1.
What is the InChIKey of 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane?
The InChIKey is KYSFALOBLSVJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84/c1-2-4-22-50(48-32-40-14-7-15-41(26-40)33-48,49-34-42-16-8-17-43(27-42)35-49)23-9-19-45(47-30-38-12-6-13-39(25-38)31-47)21-20-44(18-3-1)46-28-36-10-5-11-37(24-36)29-46/h36-49H,1-35H2.
What are the key properties of 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane?
3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane has a molecular weight of 685.22 g/mol, XLogP of 15.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,5,8-tris(3-bicyclo[3.3.1]nonanyl)cyclotetradecyl]bicyclo[3.3.1]nonane is sourced from PubChem (CID 142776851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).