1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne

C66H72 — CID 102244452

IUPAC1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne
SMILESCC1(C)C(C)(C)C12C#CC#CC1(C#CC#CC3(C#CC#CC4(C#CC#CC5(C#CC#CC6(C#CC#C2)C(C)(C)C6(C)C)C(C)(C)C5(C)C)C(C)(C)C4(C)C)C(C)(C)C3(C)C)C(C)(C)C1(C)C
InChIInChI=1S/C66H72/c1-49(2)50(3,4)61(49)37-25-27-39-62(51(5,6)52(62,7)8)41-29-31-43-64(55(13,14)56(64,15)16)45-33-35-47-66(59(21,22)60(66,23)24)48-36-34-46-65(57(17,18)58(65,19)20)44-32-30-42-63(40-28-26-38-61)53(9,10)54(63,11)12/h1-24H3
InChIKeyWFBPNUSRXKXCAH-UHFFFAOYSA-N
MW865.30 g/mol
LogP12.36
Rot. Bonds

About 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne

1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne (PubChem CID 102244452) has the molecular formula C66H72 and a molecular weight of 865.30 g/mol. Its IUPAC name is 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne.

Molecular Properties

Compound Name1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne
PubChem CID102244452
Molecular FormulaC66H72
Molecular Weight865.30 g/mol
Exact Mass864.56
IUPAC Name1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne
SMILESCC1(C)C(C)(C)C12C#CC#CC1(C#CC#CC3(C#CC#CC4(C#CC#CC5(C#CC#CC6(C#CC#C2)C(C)(C)C6(C)C)C(C)(C)C5(C)C)C(C)(C)C4(C)C)C(C)(C)C3(C)C)C(C)(C)C1(C)C
InChIInChI=1S/C66H72/c1-49(2)50(3,4)61(49)37-25-27-39-62(51(5,6)52(62,7)8)41-29-31-43-64(55(13,14)56(64,15)16)45-33-35-47-66(59(21,22)60(66,23)24)48-36-34-46-65(57(17,18)58(65,19)20)44-32-30-42-63(40-28-26-38-61)53(9,10)54(63,11)12/h1-24H3
InChIKeyWFBPNUSRXKXCAH-UHFFFAOYSA-N
XLogP12.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.30
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne?
The IUPAC name of 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne (CID 102244452) is 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne.
What is the SMILES notation for 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne?
The canonical SMILES for 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne is CC1(C)C(C)(C)C12C#CC#CC1(C#CC#CC3(C#CC#CC4(C#CC#CC5(C#CC#CC6(C#CC#C2)C(C)(C)C6(C)C)C(C)(C)C5(C)C)C(C)(C)C4(C)C)C(C)(C)C3(C)C)C(C)(C)C1(C)C.
What is the InChIKey of 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne?
The InChIKey is WFBPNUSRXKXCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72/c1-49(2)50(3,4)61(49)37-25-27-39-62(51(5,6)52(62,7)8)41-29-31-43-64(55(13,14)56(64,15)16)45-33-35-47-66(59(21,22)60(66,23)24)48-36-34-46-65(57(17,18)58(65,19)20)44-32-30-42-63(40-28-26-38-61)53(9,10)54(63,11)12/h1-24H3.
What are the key properties of 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne?
1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne has a molecular weight of 865.30 g/mol, XLogP of 12.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,9,9,10,10,16,16,17,17,23,23,24,24,30,30,31,31,37,37,38,38-tetracosamethylhexaspiro[2.4.28.4.215.4.222.4.229.4.236.43]dotetraconta-4,6,11,13,18,20,25,27,32,34,39,41-dodecayne is sourced from PubChem (CID 102244452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).