1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene

C32H56N2 — CID 3791282

IUPAC1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene
SMILESC1=CCCC2CN3CCCCC=CCCCCC4CC(CN(CCCCCCCC1)C4)C2CC3
InChIInChI=1S/C32H56N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h4,6,8,12,29-32H,1-3,5,7,9-11,13-28H2
InChIKeyNJJKGPKLDNEHBE-UHFFFAOYSA-N
MW468.81 g/mol
LogP8.24
Rot. Bonds

About 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene

1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene (PubChem CID 3791282) has the molecular formula C32H56N2 and a molecular weight of 468.81 g/mol. Its IUPAC name is 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene.

Molecular Properties

Compound Name1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene
PubChem CID3791282
Molecular FormulaC32H56N2
Molecular Weight468.81 g/mol
Exact Mass468.44
IUPAC Name1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene
SMILESC1=CCCC2CN3CCCCC=CCCCCC4CC(CN(CCCCCCCC1)C4)C2CC3
InChIInChI=1S/C32H56N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h4,6,8,12,29-32H,1-3,5,7,9-11,13-28H2
InChIKeyNJJKGPKLDNEHBE-UHFFFAOYSA-N
XLogP8.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene?
The IUPAC name of 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene (CID 3791282) is 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene.
What is the SMILES notation for 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene?
The canonical SMILES for 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene is C1=CCCC2CN3CCCCC=CCCCCC4CC(CN(CCCCCCCC1)C4)C2CC3.
What is the InChIKey of 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene?
The InChIKey is NJJKGPKLDNEHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h4,6,8,12,29-32H,1-3,5,7,9-11,13-28H2.
What are the key properties of 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene?
1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene has a molecular weight of 468.81 g/mol, XLogP of 8.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene is sourced from PubChem (CID 3791282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).