8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene

C28H32N4 — CID 129200560

IUPAC8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene
SMILESCCc1nc2c(nc1CC)N1c3ccccc3C(CC)(CC)C=CC1N2c1ccccc1
InChIInChI=1S/C28H32N4/c1-5-22-23(6-2)30-27-26(29-22)31(20-14-10-9-11-15-20)25-18-19-28(7-3,8-4)21-16-12-13-17-24(21)32(25)27/h9-19,25H,5-8H2,1-4H3
InChIKeyHQRSCNNICMSONV-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.84
Rot. Bonds5

About 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene

8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene (PubChem CID 129200560) has the molecular formula C28H32N4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene.

Molecular Properties

Compound Name8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene
PubChem CID129200560
Molecular FormulaC28H32N4
Molecular Weight424.59 g/mol
Exact Mass424.26
IUPAC Name8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene
SMILESCCc1nc2c(nc1CC)N1c3ccccc3C(CC)(CC)C=CC1N2c1ccccc1
InChIInChI=1S/C28H32N4/c1-5-22-23(6-2)30-27-26(29-22)31(20-14-10-9-11-15-20)25-18-19-28(7-3,8-4)21-16-12-13-17-24(21)32(25)27/h9-19,25H,5-8H2,1-4H3
InChIKeyHQRSCNNICMSONV-UHFFFAOYSA-N
XLogP6.84
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene?
The IUPAC name of 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene (CID 129200560) is 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene.
What is the SMILES notation for 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene?
The canonical SMILES for 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene is CCc1nc2c(nc1CC)N1c3ccccc3C(CC)(CC)C=CC1N2c1ccccc1.
What is the InChIKey of 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene?
The InChIKey is HQRSCNNICMSONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4/c1-5-22-23(6-2)30-27-26(29-22)31(20-14-10-9-11-15-20)25-18-19-28(7-3,8-4)21-16-12-13-17-24(21)32(25)27/h9-19,25H,5-8H2,1-4H3.
What are the key properties of 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene?
8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene has a molecular weight of 424.59 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene is sourced from PubChem (CID 129200560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).