14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene

C23H22N4 — CID 123789167

IUPAC14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene
SMILESCC(C)(C)c1cnc2c(n1)N(c1ccccc1)C1C=Cc3ccccc3N21
InChIInChI=1S/C23H22N4/c1-23(2,3)19-15-24-21-22(25-19)26(17-10-5-4-6-11-17)20-14-13-16-9-7-8-12-18(16)27(20)21/h4-15,20H,1-3H3
InChIKeyRNSQHVDQRXDVNJ-UHFFFAOYSA-N
MW354.46 g/mol
LogP5.42
Rot. Bonds1

About 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene

14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene (PubChem CID 123789167) has the molecular formula C23H22N4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene.

Molecular Properties

Compound Name14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene
PubChem CID123789167
Molecular FormulaC23H22N4
Molecular Weight354.46 g/mol
Exact Mass354.18
IUPAC Name14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene
SMILESCC(C)(C)c1cnc2c(n1)N(c1ccccc1)C1C=Cc3ccccc3N21
InChIInChI=1S/C23H22N4/c1-23(2,3)19-15-24-21-22(25-19)26(17-10-5-4-6-11-17)20-14-13-16-9-7-8-12-18(16)27(20)21/h4-15,20H,1-3H3
InChIKeyRNSQHVDQRXDVNJ-UHFFFAOYSA-N
XLogP5.42
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene?
The IUPAC name of 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene (CID 123789167) is 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene.
What is the SMILES notation for 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene?
The canonical SMILES for 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene is CC(C)(C)c1cnc2c(n1)N(c1ccccc1)C1C=Cc3ccccc3N21.
What is the InChIKey of 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene?
The InChIKey is RNSQHVDQRXDVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4/c1-23(2,3)19-15-24-21-22(25-19)26(17-10-5-4-6-11-17)20-14-13-16-9-7-8-12-18(16)27(20)21/h4-15,20H,1-3H3.
What are the key properties of 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene?
14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene has a molecular weight of 354.46 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-tert-butyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,12,14,16-heptaene is sourced from PubChem (CID 123789167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).