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

C27H30N2 — CID 123486796

IUPAC9-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
SMILESC=C1C2(CC)c3cccc4c3C3N(C(C(C)(C)C)=C4)c4ccccc4N3C12CC
InChIInChI=1S/C27H30N2/c1-7-26-17(3)27(26,8-2)29-21-15-10-9-14-20(21)28-22(25(4,5)6)16-18-12-11-13-19(26)23(18)24(28)29/h9-16,24H,3,7-8H2,1-2,4-6H3
InChIKeyGDMQKVXPCXSFLH-UHFFFAOYSA-N
MW382.55 g/mol
LogP6.79
Rot. Bonds2

About 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

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 (PubChem CID 123486796) has the molecular formula C27H30N2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID123486796
Molecular FormulaC27H30N2
Molecular Weight382.55 g/mol
Exact Mass382.24
IUPAC Name9-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
SMILESC=C1C2(CC)c3cccc4c3C3N(C(C(C)(C)C)=C4)c4ccccc4N3C12CC
InChIInChI=1S/C27H30N2/c1-7-26-17(3)27(26,8-2)29-21-15-10-9-14-20(21)28-22(25(4,5)6)16-18-12-11-13-19(26)23(18)24(28)29/h9-16,24H,3,7-8H2,1-2,4-6H3
InChIKeyGDMQKVXPCXSFLH-UHFFFAOYSA-N
XLogP6.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C2(CC)c3cccc4c3C3N(C(C(C)(C)C)=C4)c4ccccc4N3C12CC.
What is the InChIKey of 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?
The InChIKey is GDMQKVXPCXSFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2/c1-7-26-17(3)27(26,8-2)29-21-15-10-9-14-20(21)28-22(25(4,5)6)16-18-12-11-13-19(26)23(18)24(28)29/h9-16,24H,3,7-8H2,1-2,4-6H3.
What are the key properties of 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?
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 has a molecular weight of 382.55 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123486796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).