7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene

C48H80N4 — CID 101021566

IUPAC7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene
SMILESC1CCCCN2CCCC3=C4CCCN(CCC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCCCN(CCCC3=C4CCC1)CCC2
InChIInChI=1S/C48H80N4/c1-2-6-10-30-50-35-15-23-43-41-21-13-33-49(29-9-5-1)34-14-22-42-44(24-16-36-50)48-28-20-40-52-32-12-8-4-3-7-11-31-51(38-18-26-46(42)48)37-17-25-45(41)47(43)27-19-39-52/h1-40H2
InChIKeyYRTDBFYKMAEWML-UHFFFAOYSA-N
MW713.20 g/mol
LogP11.40
Rot. Bonds

About 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene

7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene (PubChem CID 101021566) has the molecular formula C48H80N4 and a molecular weight of 713.20 g/mol. Its IUPAC name is 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene.

Molecular Properties

Compound Name7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene
PubChem CID101021566
Molecular FormulaC48H80N4
Molecular Weight713.20 g/mol
Exact Mass712.64
IUPAC Name7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene
SMILESC1CCCCN2CCCC3=C4CCCN(CCC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCCCN(CCCC3=C4CCC1)CCC2
InChIInChI=1S/C48H80N4/c1-2-6-10-30-50-35-15-23-43-41-21-13-33-49(29-9-5-1)34-14-22-42-44(24-16-36-50)48-28-20-40-52-32-12-8-4-3-7-11-31-51(38-18-26-46(42)48)37-17-25-45(41)47(43)27-19-39-52/h1-40H2
InChIKeyYRTDBFYKMAEWML-UHFFFAOYSA-N
XLogP11.40
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.20
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene?
The IUPAC name of 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene (CID 101021566) is 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene.
What is the SMILES notation for 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene?
The canonical SMILES for 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene is C1CCCCN2CCCC3=C4CCCN(CCC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCCCN(CCCC3=C4CCC1)CCC2.
What is the InChIKey of 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene?
The InChIKey is YRTDBFYKMAEWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N4/c1-2-6-10-30-50-35-15-23-43-41-21-13-33-49(29-9-5-1)34-14-22-42-44(24-16-36-50)48-28-20-40-52-32-12-8-4-3-7-11-31-51(38-18-26-46(42)48)37-17-25-45(41)47(43)27-19-39-52/h1-40H2.
What are the key properties of 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene?
7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene has a molecular weight of 713.20 g/mol, XLogP of 11.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16,27,36-tetrazaheptacyclo[25.13.3.32,16.37,21.322,36.03,40.020,23]dopentaconta-1(40),2,20,22-tetraene is sourced from PubChem (CID 101021566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).