3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene

C36H28N4 — CID 15873330

IUPAC3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene
SMILESc1ccc(C2=N/CC/N=C(c3ccccc3)\C(c3ccccc3)=N\c3ccccc3/N=C\2c2ccccc2)cc1
InChIInChI=1S/C36H28N4/c1-5-15-27(16-6-1)33-35(29-19-9-3-10-20-29)39-31-23-13-14-24-32(31)40-36(30-21-11-4-12-22-30)34(38-26-25-37-33)28-17-7-2-8-18-28/h1-24H,25-26H2/b37-33-,38-34-,39-35-,40-36+
InChIKeyCMAMYKFPUCEBAI-RYTOLXTRSA-N
MW516.65 g/mol
LogP7.92
Rot. Bonds4

About 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene

3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene (PubChem CID 15873330) has the molecular formula C36H28N4 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene.

Molecular Properties

Compound Name3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene
PubChem CID15873330
Molecular FormulaC36H28N4
Molecular Weight516.65 g/mol
Exact Mass516.23
IUPAC Name3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene
SMILESc1ccc(C2=N/CC/N=C(c3ccccc3)\C(c3ccccc3)=N\c3ccccc3/N=C\2c2ccccc2)cc1
InChIInChI=1S/C36H28N4/c1-5-15-27(16-6-1)33-35(29-19-9-3-10-20-29)39-31-23-13-14-24-32(31)40-36(30-21-11-4-12-22-30)34(38-26-25-37-33)28-17-7-2-8-18-28/h1-24H,25-26H2/b37-33-,38-34-,39-35-,40-36+
InChIKeyCMAMYKFPUCEBAI-RYTOLXTRSA-N
XLogP7.92
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene?
The IUPAC name of 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene (CID 15873330) is 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene.
What is the SMILES notation for 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene?
The canonical SMILES for 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene is c1ccc(C2=N/CC/N=C(c3ccccc3)\C(c3ccccc3)=N\c3ccccc3/N=C\2c2ccccc2)cc1.
What is the InChIKey of 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene?
The InChIKey is CMAMYKFPUCEBAI-RYTOLXTRSA-N. The full InChI is InChI=1S/C36H28N4/c1-5-15-27(16-6-1)33-35(29-19-9-3-10-20-29)39-31-23-13-14-24-32(31)40-36(30-21-11-4-12-22-30)34(38-26-25-37-33)28-17-7-2-8-18-28/h1-24H,25-26H2/b37-33-,38-34-,39-35-,40-36+.
What are the key properties of 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene?
3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene has a molecular weight of 516.65 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9,10-tetraphenyl-2,5,8,11-tetrazabicyclo[10.4.0]hexadeca-1(16),2,4,8,10,12,14-heptaene is sourced from PubChem (CID 15873330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).