(4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene

C32H52N2 — CID 46197260

IUPAC(4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene
SMILESC1=C\CCCCCC[C@@H]2CN3CC/C=C/C=C\CCCC[C@H]4C[C@H](CN(CC\C=C/1)C4)[C@H]2CC3
InChIInChI=1S/C32H52N2/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/h2,4-6,9-10,13-14,29-32H,1,3,7-8,11-12,15-28H2/b5-2-,6-4-,13-9+,14-10-/t29-,30+,31+,32-/m0/s1
InChIKeyWXHBXDQIJDGQJI-QKASZDBASA-N
MW464.78 g/mol
LogP7.80
Rot. Bonds

About (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene

(4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene (PubChem CID 46197260) has the molecular formula C32H52N2 and a molecular weight of 464.78 g/mol. Its IUPAC name is (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene.

Molecular Properties

Compound Name(4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene
PubChem CID46197260
Molecular FormulaC32H52N2
Molecular Weight464.78 g/mol
Exact Mass464.41
IUPAC Name(4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene
SMILESC1=C\CCCCCC[C@@H]2CN3CC/C=C/C=C\CCCC[C@H]4C[C@H](CN(CC\C=C/1)C4)[C@H]2CC3
InChIInChI=1S/C32H52N2/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/h2,4-6,9-10,13-14,29-32H,1,3,7-8,11-12,15-28H2/b5-2-,6-4-,13-9+,14-10-/t29-,30+,31+,32-/m0/s1
InChIKeyWXHBXDQIJDGQJI-QKASZDBASA-N
XLogP7.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene?
The IUPAC name of (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene (CID 46197260) is (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene.
What is the SMILES notation for (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene?
The canonical SMILES for (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene is C1=C\CCCCCC[C@@H]2CN3CC/C=C/C=C\CCCC[C@H]4C[C@H](CN(CC\C=C/1)C4)[C@H]2CC3.
What is the InChIKey of (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene?
The InChIKey is WXHBXDQIJDGQJI-QKASZDBASA-N. The full InChI is InChI=1S/C32H52N2/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/h2,4-6,9-10,13-14,29-32H,1,3,7-8,11-12,15-28H2/b5-2-,6-4-,13-9+,14-10-/t29-,30+,31+,32-/m0/s1.
What are the key properties of (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene?
(4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene has a molecular weight of 464.78 g/mol, XLogP of 7.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene is sourced from PubChem (CID 46197260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).