2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne

C81H114O2 — CID 101217751

IUPAC2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne
SMILESCC1(C)c2ccc(cc2)OCCCCCCCCCCCCCCCCCCCCCCCC#Cc2ccc(cc2)C#CC#Cc2ccc(cc2)C#CCCCCCCCCCCCCCCCCCCCCCCCOc2ccc1cc2
InChIInChI=1S/C81H114O2/c1-81(2)77-63-67-79(68-64-77)82-71-49-43-39-35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-37-41-45-51-73-55-59-75(60-56-73)53-47-48-54-76-61-57-74(58-62-76)52-46-42-38-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-40-44-50-72-83-80-69-65-78(81)66-70-80/h55-70H,3-44,49-50,71-72H2,1-2H3
InChIKeyNMJBZRPOAGKIJZ-UHFFFAOYSA-N
MW1119.80 g/mol
LogP23.75
Rot. Bonds

About 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne

2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne (PubChem CID 101217751) has the molecular formula C81H114O2 and a molecular weight of 1119.80 g/mol. Its IUPAC name is 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne.

Molecular Properties

Compound Name2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne
PubChem CID101217751
Molecular FormulaC81H114O2
Molecular Weight1119.80 g/mol
Exact Mass1118.88
IUPAC Name2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne
SMILESCC1(C)c2ccc(cc2)OCCCCCCCCCCCCCCCCCCCCCCCC#Cc2ccc(cc2)C#CC#Cc2ccc(cc2)C#CCCCCCCCCCCCCCCCCCCCCCCCOc2ccc1cc2
InChIInChI=1S/C81H114O2/c1-81(2)77-63-67-79(68-64-77)82-71-49-43-39-35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-37-41-45-51-73-55-59-75(60-56-73)53-47-48-54-76-61-57-74(58-62-76)52-46-42-38-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-40-44-50-72-83-80-69-65-78(81)66-70-80/h55-70H,3-44,49-50,71-72H2,1-2H3
InChIKeyNMJBZRPOAGKIJZ-UHFFFAOYSA-N
XLogP23.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.80
LogP ≤ 523.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne?
The IUPAC name of 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne (CID 101217751) is 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne.
What is the SMILES notation for 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne?
The canonical SMILES for 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne is CC1(C)c2ccc(cc2)OCCCCCCCCCCCCCCCCCCCCCCCC#Cc2ccc(cc2)C#CC#Cc2ccc(cc2)C#CCCCCCCCCCCCCCCCCCCCCCCCOc2ccc1cc2.
What is the InChIKey of 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne?
The InChIKey is NMJBZRPOAGKIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H114O2/c1-81(2)77-63-67-79(68-64-77)82-71-49-43-39-35-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-37-41-45-51-73-55-59-75(60-56-73)53-47-48-54-76-61-57-74(58-62-76)52-46-42-38-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-40-44-50-72-83-80-69-65-78(81)66-70-80/h55-70H,3-44,49-50,71-72H2,1-2H3.
What are the key properties of 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne?
2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne has a molecular weight of 1119.80 g/mol, XLogP of 23.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7,70-dioxapentacyclo[69.2.2.23,6.233,36.241,44]henoctaconta-1(73),3(81),4,6(80),33(79),34,36(78),41,43,71,74,76-dodecaen-31,37,39,45-tetrayne is sourced from PubChem (CID 101217751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).