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

C66H54N6 — CID 58652078

IUPAC3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline
SMILESc1ccc2cc(C3CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)C3)ncc2c1
InChIInChI=1S/C66H54N6/c1-7-19-49-37-67-61(31-43(49)13-1)55-25-56(62-32-44-14-2-8-20-50(44)38-68-62)27-58(64-34-46-16-4-10-22-52(46)40-70-64)29-60(66-36-48-18-6-12-24-54(48)42-72-66)30-59(65-35-47-17-5-11-23-53(47)41-71-65)28-57(26-55)63-33-45-15-3-9-21-51(45)39-69-63/h1-24,31-42,55-60H,25-30H2
InChIKeyWBVRXIZSERKWGM-UHFFFAOYSA-N
MW931.20 g/mol
LogP16.33
Rot. Bonds6

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

3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline (PubChem CID 58652078) has the molecular formula C66H54N6 and a molecular weight of 931.20 g/mol. Its IUPAC name is 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline.

Molecular Properties

Compound Name3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline
PubChem CID58652078
Molecular FormulaC66H54N6
Molecular Weight931.20 g/mol
Exact Mass930.44
IUPAC Name3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline
SMILESc1ccc2cc(C3CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)C3)ncc2c1
InChIInChI=1S/C66H54N6/c1-7-19-49-37-67-61(31-43(49)13-1)55-25-56(62-32-44-14-2-8-20-50(44)38-68-62)27-58(64-34-46-16-4-10-22-52(46)40-70-64)29-60(66-36-48-18-6-12-24-54(48)42-72-66)30-59(65-35-47-17-5-11-23-53(47)41-71-65)28-57(26-55)63-33-45-15-3-9-21-51(45)39-69-63/h1-24,31-42,55-60H,25-30H2
InChIKeyWBVRXIZSERKWGM-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 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline?
The IUPAC name of 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline (CID 58652078) is 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline.
What is the SMILES notation for 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline?
The canonical SMILES for 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline is c1ccc2cc(C3CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)CC(c4cc5ccccc5cn4)C3)ncc2c1.
What is the InChIKey of 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline?
The InChIKey is WBVRXIZSERKWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N6/c1-7-19-49-37-67-61(31-43(49)13-1)55-25-56(62-32-44-14-2-8-20-50(44)38-68-62)27-58(64-34-46-16-4-10-22-52(46)40-70-64)29-60(66-36-48-18-6-12-24-54(48)42-72-66)30-59(65-35-47-17-5-11-23-53(47)41-71-65)28-57(26-55)63-33-45-15-3-9-21-51(45)39-69-63/h1-24,31-42,55-60H,25-30H2.
What are the key properties of 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline?
3-[3,5,7,9,11-penta(isoquinolin-3-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 3-[3,5,7,9,11-penta(isoquinolin-3-yl)cyclododecyl]isoquinoline is sourced from PubChem (CID 58652078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).