acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane

C26H42 — CID 142981650

IUPACacetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane
SMILESC#C.CC.CC1C=CC=CC12CCC1C(CCC3CCCCC31C)C2C
InChIInChI=1S/C22H34.C2H6.C2H2/c1-16-8-4-7-14-22(16)15-12-20-19(17(22)2)11-10-18-9-5-6-13-21(18,20)3;2*1-2/h4,7-8,14,16-20H,5-6,9-13,15H2,1-3H3;1-2H3;1-2H
InChIKeyFGIUQQKPDYQINS-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.66
Rot. Bonds

About acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane

acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane (PubChem CID 142981650) has the molecular formula C26H42 and a molecular weight of 354.62 g/mol. Its IUPAC name is acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane.

Molecular Properties

Compound Nameacetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane
PubChem CID142981650
Molecular FormulaC26H42
Molecular Weight354.62 g/mol
Exact Mass354.33
IUPAC Nameacetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane
SMILESC#C.CC.CC1C=CC=CC12CCC1C(CCC3CCCCC31C)C2C
InChIInChI=1S/C22H34.C2H6.C2H2/c1-16-8-4-7-14-22(16)15-12-20-19(17(22)2)11-10-18-9-5-6-13-21(18,20)3;2*1-2/h4,7-8,14,16-20H,5-6,9-13,15H2,1-3H3;1-2H3;1-2H
InChIKeyFGIUQQKPDYQINS-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane?
The IUPAC name of acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane (CID 142981650) is acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane.
What is the SMILES notation for acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane?
The canonical SMILES for acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane is C#C.CC.CC1C=CC=CC12CCC1C(CCC3CCCCC31C)C2C.
What is the InChIKey of acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane?
The InChIKey is FGIUQQKPDYQINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34.C2H6.C2H2/c1-16-8-4-7-14-22(16)15-12-20-19(17(22)2)11-10-18-9-5-6-13-21(18,20)3;2*1-2/h4,7-8,14,16-20H,5-6,9-13,15H2,1-3H3;1-2H3;1-2H.
What are the key properties of acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane?
acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane has a molecular weight of 354.62 g/mol, XLogP of 7.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4a,6',8-trimethylspiro[1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-7,5'-cyclohexa-1,3-diene];ethane is sourced from PubChem (CID 142981650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).