butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene

C29H54N2 — CID 144730509

IUPACbutane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene
SMILESCC.CC.CCC=CCC1C/C=C\C2=NC3=C(C(C2)N1)C(C)(C)CC3(C)C.CCCC
InChIInChI=1S/C21H32N2.C4H10.2C2H6/c1-6-7-8-10-15-11-9-12-16-13-17(22-15)18-19(23-16)21(4,5)14-20(18,2)3;1-3-4-2;2*1-2/h7-9,12,15,17,22H,6,10-11,13-14H2,1-5H3;3-4H2,1-2H3;2*1-2H3/b8-7?,12-9-;;;
InChIKeyCRDGFDBUGMUUOY-JNHZHAHLSA-N
MW430.77 g/mol
LogP9.04
Rot. Bonds4

About butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene

butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene (PubChem CID 144730509) has the molecular formula C29H54N2 and a molecular weight of 430.77 g/mol. Its IUPAC name is butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene.

Molecular Properties

Compound Namebutane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene
PubChem CID144730509
Molecular FormulaC29H54N2
Molecular Weight430.77 g/mol
Exact Mass430.43
IUPAC Namebutane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene
SMILESCC.CC.CCC=CCC1C/C=C\C2=NC3=C(C(C2)N1)C(C)(C)CC3(C)C.CCCC
InChIInChI=1S/C21H32N2.C4H10.2C2H6/c1-6-7-8-10-15-11-9-12-16-13-17(22-15)18-19(23-16)21(4,5)14-20(18,2)3;1-3-4-2;2*1-2/h7-9,12,15,17,22H,6,10-11,13-14H2,1-5H3;3-4H2,1-2H3;2*1-2H3/b8-7?,12-9-;;;
InChIKeyCRDGFDBUGMUUOY-JNHZHAHLSA-N
XLogP9.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene?
The IUPAC name of butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene (CID 144730509) is butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene.
What is the SMILES notation for butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene?
The canonical SMILES for butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene is CC.CC.CCC=CCC1C/C=C\C2=NC3=C(C(C2)N1)C(C)(C)CC3(C)C.CCCC.
What is the InChIKey of butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene?
The InChIKey is CRDGFDBUGMUUOY-JNHZHAHLSA-N. The full InChI is InChI=1S/C21H32N2.C4H10.2C2H6/c1-6-7-8-10-15-11-9-12-16-13-17(22-15)18-19(23-16)21(4,5)14-20(18,2)3;1-3-4-2;2*1-2/h7-9,12,15,17,22H,6,10-11,13-14H2,1-5H3;3-4H2,1-2H3;2*1-2H3/b8-7?,12-9-;;;.
What are the key properties of butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene?
butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene has a molecular weight of 430.77 g/mol, XLogP of 9.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(9Z)-3,3,5,5-tetramethyl-12-pent-2-enyl-7,13-diazatricyclo[6.5.1.02,6]tetradeca-2(6),7,9-triene is sourced from PubChem (CID 144730509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).