9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene

C25H30N2 — CID 123618498

IUPAC9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene
SMILESCCC1(CC)Cc2cccc3c2C2N(C(C(C)(C)C)=C3)c3ccccc3N21
InChIInChI=1S/C25H30N2/c1-6-25(7-2)16-18-12-10-11-17-15-21(24(3,4)5)26-19-13-8-9-14-20(19)27(25)23(26)22(17)18/h8-15,23H,6-7,16H2,1-5H3
InChIKeyLKZGATQFCYTFLE-UHFFFAOYSA-N
MW358.53 g/mol
LogP6.53
Rot. Bonds2

About 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene

9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene (PubChem CID 123618498) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene.

Molecular Properties

Compound Name9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene
PubChem CID123618498
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene
SMILESCCC1(CC)Cc2cccc3c2C2N(C(C(C)(C)C)=C3)c3ccccc3N21
InChIInChI=1S/C25H30N2/c1-6-25(7-2)16-18-12-10-11-17-15-21(24(3,4)5)26-19-13-8-9-14-20(19)27(25)23(26)22(17)18/h8-15,23H,6-7,16H2,1-5H3
InChIKeyLKZGATQFCYTFLE-UHFFFAOYSA-N
XLogP6.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene with MolForge

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Related Compounds

9-tert-butyl-16,18-diethyl-17-methylidene-1,8-diazahexacyclo[9.7.2.02,7.08,19.015,20.016,18]icosa-2,4,6,9,11(20),12,14-heptaene
CID 123486796
12,12-diethyl-8,11-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,15(19),16-heptaene
CID 123395236
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2-tert-butyl-5,5,6-triethyl-7-(2-methylphenyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinoline
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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene?
The IUPAC name of 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene (CID 123618498) is 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene.
What is the SMILES notation for 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene?
The canonical SMILES for 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene is CCC1(CC)Cc2cccc3c2C2N(C(C(C)(C)C)=C3)c3ccccc3N21.
What is the InChIKey of 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene?
The InChIKey is LKZGATQFCYTFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2/c1-6-25(7-2)16-18-12-10-11-17-15-21(24(3,4)5)26-19-13-8-9-14-20(19)27(25)23(26)22(17)18/h8-15,23H,6-7,16H2,1-5H3.
What are the key properties of 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene?
9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene has a molecular weight of 358.53 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-17,17-diethyl-1,8-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,9,11,13,15(19)-heptaene is sourced from PubChem (CID 123618498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).