2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene

C22H25N — CID 2751899

IUPAC2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene
SMILESCC(C)(C)c1cc2cccc3cc(C(C)(C)C)c4ccc1n4c23
InChIInChI=1S/C22H25N/c1-21(2,3)16-12-14-8-7-9-15-13-17(22(4,5)6)19-11-10-18(16)23(19)20(14)15/h7-13H,1-6H3
InChIKeyHADWNAVBEVHCPA-UHFFFAOYSA-N
MW303.45 g/mol
LogP6.28
Rot. Bonds

About 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene

2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene (PubChem CID 2751899) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene.

Molecular Properties

Compound Name2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene
PubChem CID2751899
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene
SMILESCC(C)(C)c1cc2cccc3cc(C(C)(C)C)c4ccc1n4c23
InChIInChI=1S/C22H25N/c1-21(2,3)16-12-14-8-7-9-15-13-17(22(4,5)6)19-11-10-18(16)23(19)20(14)15/h7-13H,1-6H3
InChIKeyHADWNAVBEVHCPA-UHFFFAOYSA-N
XLogP6.28
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene?
The IUPAC name of 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene (CID 2751899) is 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene.
What is the SMILES notation for 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene?
The canonical SMILES for 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene is CC(C)(C)c1cc2cccc3cc(C(C)(C)C)c4ccc1n4c23.
What is the InChIKey of 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene?
The InChIKey is HADWNAVBEVHCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-21(2,3)16-12-14-8-7-9-15-13-17(22(4,5)6)19-11-10-18(16)23(19)20(14)15/h7-13H,1-6H3.
What are the key properties of 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene?
2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene has a molecular weight of 303.45 g/mol, XLogP of 6.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-ditert-butyl-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),2,4(15),5,7,9,11-heptaene is sourced from PubChem (CID 2751899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).