3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene

C27H21N3 — CID 3069655

IUPAC3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
SMILESc1ccc(C2=NN(c3ccccc3)C3c4ccccc4Nc4ccccc4C23)cc1
InChIInChI=1S/C27H21N3/c1-3-11-19(12-4-1)26-25-21-15-7-9-17-23(21)28-24-18-10-8-16-22(24)27(25)30(29-26)20-13-5-2-6-14-20/h1-18,25,27-28H
InChIKeyQRRLOHLTSQNEFY-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.49
Rot. Bonds2

About 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene

3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene (PubChem CID 3069655) has the molecular formula C27H21N3 and a molecular weight of 387.49 g/mol. Its IUPAC name is 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene.

Molecular Properties

Compound Name3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
PubChem CID3069655
Molecular FormulaC27H21N3
Molecular Weight387.49 g/mol
Exact Mass387.17
IUPAC Name3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
SMILESc1ccc(C2=NN(c3ccccc3)C3c4ccccc4Nc4ccccc4C23)cc1
InChIInChI=1S/C27H21N3/c1-3-11-19(12-4-1)26-25-21-15-7-9-17-23(21)28-24-18-10-8-16-22(24)27(25)30(29-26)20-13-5-2-6-14-20/h1-18,25,27-28H
InChIKeyQRRLOHLTSQNEFY-UHFFFAOYSA-N
XLogP6.49
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene?
The IUPAC name of 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene (CID 3069655) is 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene.
What is the SMILES notation for 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene?
The canonical SMILES for 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene is c1ccc(C2=NN(c3ccccc3)C3c4ccccc4Nc4ccccc4C23)cc1.
What is the InChIKey of 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene?
The InChIKey is QRRLOHLTSQNEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3/c1-3-11-19(12-4-1)26-25-21-15-7-9-17-23(21)28-24-18-10-8-16-22(24)27(25)30(29-26)20-13-5-2-6-14-20/h1-18,25,27-28H.
What are the key properties of 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene?
3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene has a molecular weight of 387.49 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene is sourced from PubChem (CID 3069655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).