2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene

C32H28N4 — CID 13164082

IUPAC2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene
SMILESc1ccc(C2=NCC/N=C(c3ccccc3)\C(c3ccccc3)=N\CC/N=C/2c2ccccc2)cc1
InChIInChI=1S/C32H28N4/c1-5-13-25(14-6-1)29-30(26-15-7-2-8-16-26)34-23-24-36-32(28-19-11-4-12-20-28)31(35-22-21-33-29)27-17-9-3-10-18-27/h1-20H,21-24H2/b33-29-,34-30+,35-31?,36-32+
InChIKeyCGIQWQPZAIATSQ-IMJOKVDRSA-N
MW468.60 g/mol
LogP5.96
Rot. Bonds4

About 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene

2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene (PubChem CID 13164082) has the molecular formula C32H28N4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene.

Molecular Properties

Compound Name2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene
PubChem CID13164082
Molecular FormulaC32H28N4
Molecular Weight468.60 g/mol
Exact Mass468.23
IUPAC Name2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene
SMILESc1ccc(C2=NCC/N=C(c3ccccc3)\C(c3ccccc3)=N\CC/N=C/2c2ccccc2)cc1
InChIInChI=1S/C32H28N4/c1-5-13-25(14-6-1)29-30(26-15-7-2-8-16-26)34-23-24-36-32(28-19-11-4-12-20-28)31(35-22-21-33-29)27-17-9-3-10-18-27/h1-20H,21-24H2/b33-29-,34-30+,35-31?,36-32+
InChIKeyCGIQWQPZAIATSQ-IMJOKVDRSA-N
XLogP5.96
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene?
The IUPAC name of 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene (CID 13164082) is 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene.
What is the SMILES notation for 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene?
The canonical SMILES for 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene is c1ccc(C2=NCC/N=C(c3ccccc3)\C(c3ccccc3)=N\CC/N=C/2c2ccccc2)cc1.
What is the InChIKey of 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene?
The InChIKey is CGIQWQPZAIATSQ-IMJOKVDRSA-N. The full InChI is InChI=1S/C32H28N4/c1-5-13-25(14-6-1)29-30(26-15-7-2-8-16-26)34-23-24-36-32(28-19-11-4-12-20-28)31(35-22-21-33-29)27-17-9-3-10-18-27/h1-20H,21-24H2/b33-29-,34-30+,35-31?,36-32+.
What are the key properties of 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene?
2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene has a molecular weight of 468.60 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetraphenyl-1,4,7,10-tetrazacyclododeca-1,3,7,9-tetraene is sourced from PubChem (CID 13164082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).