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

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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).