1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline

C66H54N6 — CID 58652046

IUPAC1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline
SMILESc1ccc2c(C3CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)C3)nccc2c1
InChIInChI=1S/C66H54N6/c1-7-19-55-43(13-1)25-31-67-61(55)49-37-50(62-56-20-8-2-14-44(56)26-32-68-62)39-52(64-58-22-10-4-16-46(58)28-34-70-64)41-54(66-60-24-12-6-18-48(60)30-36-72-66)42-53(65-59-23-11-5-17-47(59)29-35-71-65)40-51(38-49)63-57-21-9-3-15-45(57)27-33-69-63/h1-36,49-54H,37-42H2
InChIKeyZXXQKTBTANDLSG-UHFFFAOYSA-N
MW931.20 g/mol
LogP16.33
Rot. Bonds6

About 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline

1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline (PubChem CID 58652046) has the molecular formula C66H54N6 and a molecular weight of 931.20 g/mol. Its IUPAC name is 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline.

Molecular Properties

Compound Name1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline
PubChem CID58652046
Molecular FormulaC66H54N6
Molecular Weight931.20 g/mol
Exact Mass930.44
IUPAC Name1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline
SMILESc1ccc2c(C3CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)C3)nccc2c1
InChIInChI=1S/C66H54N6/c1-7-19-55-43(13-1)25-31-67-61(55)49-37-50(62-56-20-8-2-14-44(56)26-32-68-62)39-52(64-58-22-10-4-16-46(58)28-34-70-64)41-54(66-60-24-12-6-18-48(60)30-36-72-66)42-53(65-59-23-11-5-17-47(59)29-35-71-65)40-51(38-49)63-57-21-9-3-15-45(57)27-33-69-63/h1-36,49-54H,37-42H2
InChIKeyZXXQKTBTANDLSG-UHFFFAOYSA-N
XLogP16.33
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.20
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline?
The IUPAC name of 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline (CID 58652046) is 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline.
What is the SMILES notation for 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline?
The canonical SMILES for 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline is c1ccc2c(C3CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)CC(c4nccc5ccccc45)C3)nccc2c1.
What is the InChIKey of 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline?
The InChIKey is ZXXQKTBTANDLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N6/c1-7-19-55-43(13-1)25-31-67-61(55)49-37-50(62-56-20-8-2-14-44(56)26-32-68-62)39-52(64-58-22-10-4-16-46(58)28-34-70-64)41-54(66-60-24-12-6-18-48(60)30-36-72-66)42-53(65-59-23-11-5-17-47(59)29-35-71-65)40-51(38-49)63-57-21-9-3-15-45(57)27-33-69-63/h1-36,49-54H,37-42H2.
What are the key properties of 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline?
1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline has a molecular weight of 931.20 g/mol, XLogP of 16.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5,7,9,11-penta(isoquinolin-1-yl)cyclododecyl]isoquinoline is sourced from PubChem (CID 58652046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).