10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine

C21H20N6 — CID 46838672

IUPAC10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
SMILESNc1nc(N)c2c(n1)NC(c1ccccc1)C1CCc3ccccc3C1=N2
InChIInChI=1S/C21H20N6/c22-19-18-20(27-21(23)26-19)25-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)24-18/h1-9,15-16H,10-11H2,(H5,22,23,25,26,27)
InChIKeyAECMDTLIMQWHQN-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.49
Rot. Bonds1

About 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine

10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine (PubChem CID 46838672) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine.

Molecular Properties

Compound Name10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
PubChem CID46838672
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine
SMILESNc1nc(N)c2c(n1)NC(c1ccccc1)C1CCc3ccccc3C1=N2
InChIInChI=1S/C21H20N6/c22-19-18-20(27-21(23)26-19)25-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)24-18/h1-9,15-16H,10-11H2,(H5,22,23,25,26,27)
InChIKeyAECMDTLIMQWHQN-UHFFFAOYSA-N
XLogP3.49
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine?
The IUPAC name of 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine (CID 46838672) is 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine.
What is the SMILES notation for 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine?
The canonical SMILES for 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine is Nc1nc(N)c2c(n1)NC(c1ccccc1)C1CCc3ccccc3C1=N2.
What is the InChIKey of 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine?
The InChIKey is AECMDTLIMQWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c22-19-18-20(27-21(23)26-19)25-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)24-18/h1-9,15-16H,10-11H2,(H5,22,23,25,26,27).
What are the key properties of 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine?
10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine has a molecular weight of 356.43 g/mol, XLogP of 3.49, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-2,5,7,9-tetrazatetracyclo[9.8.0.03,8.014,19]nonadeca-1,3,5,7,14,16,18-heptaene-4,6-diamine is sourced from PubChem (CID 46838672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).