16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene

C28H18N6 — CID 118458468

IUPAC16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ncccc4c4nc5ccccn5c43)n2)cc1
InChIInChI=1S/C28H18N6/c1-3-10-19(11-4-1)22-18-23(20-12-5-2-6-13-20)31-28(30-22)34-26-21(14-9-16-29-26)25-27(34)33-17-8-7-15-24(33)32-25/h1-18H
InChIKeyOBBZFEQLYZIUOF-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.95
Rot. Bonds3

About 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene

16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene (PubChem CID 118458468) has the molecular formula C28H18N6 and a molecular weight of 438.49 g/mol. Its IUPAC name is 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
PubChem CID118458468
Molecular FormulaC28H18N6
Molecular Weight438.49 g/mol
Exact Mass438.16
IUPAC Name16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ncccc4c4nc5ccccn5c43)n2)cc1
InChIInChI=1S/C28H18N6/c1-3-10-19(11-4-1)22-18-23(20-12-5-2-6-13-20)31-28(30-22)34-26-21(14-9-16-29-26)25-27(34)33-17-8-7-15-24(33)32-25/h1-18H
InChIKeyOBBZFEQLYZIUOF-UHFFFAOYSA-N
XLogP5.95
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?
The IUPAC name of 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene (CID 118458468) is 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene.
What is the SMILES notation for 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?
The canonical SMILES for 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ncccc4c4nc5ccccn5c43)n2)cc1.
What is the InChIKey of 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?
The InChIKey is OBBZFEQLYZIUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6/c1-3-10-19(11-4-1)22-18-23(20-12-5-2-6-13-20)31-28(30-22)34-26-21(14-9-16-29-26)25-27(34)33-17-8-7-15-24(33)32-25/h1-18H.
What are the key properties of 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?
16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene has a molecular weight of 438.49 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4,6-diphenylpyrimidin-2-yl)-2,8,14,16-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene is sourced from PubChem (CID 118458468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).