bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene

C24H36N4 — CID 124919403

IUPACbis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
SMILESC1=CC[C@]23CCCC[C@]2(C1)CN(N=NN1C[C@]24CC=CC[C@@]2(CCCC4)C1)C3
InChIInChI=1S/C24H36N4/c1-2-10-22-12-4-3-11-21(22,9-1)17-27(18-22)25-26-28-19-23-13-5-6-14-24(23,20-28)16-8-7-15-23/h1-2,5-6H,3-4,7-20H2/t21-,22-,23-,24-/m1/s1
InChIKeyKMSNNMWQDSKHEI-MOUTVQLLSA-N
MW380.58 g/mol
LogP5.69
Rot. Bonds2

About bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene

bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene (PubChem CID 124919403) has the molecular formula C24H36N4 and a molecular weight of 380.58 g/mol. Its IUPAC name is bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene.

Molecular Properties

Compound Namebis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
PubChem CID124919403
Molecular FormulaC24H36N4
Molecular Weight380.58 g/mol
Exact Mass380.29
IUPAC Namebis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
SMILESC1=CC[C@]23CCCC[C@]2(C1)CN(N=NN1C[C@]24CC=CC[C@@]2(CCCC4)C1)C3
InChIInChI=1S/C24H36N4/c1-2-10-22-12-4-3-11-21(22,9-1)17-27(18-22)25-26-28-19-23-13-5-6-14-24(23,20-28)16-8-7-15-23/h1-2,5-6H,3-4,7-20H2/t21-,22-,23-,24-/m1/s1
InChIKeyKMSNNMWQDSKHEI-MOUTVQLLSA-N
XLogP5.69
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-bis(12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl)diazene
CID 5476684
Bis(12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl)diazene
CID 429405
Bis(12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl)diazene
CID 90487229
(E)-[(1S,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
CID 98298600
(E)-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-[(1R,6S)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]diazene
CID 98298606
(Z)-bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
CID 98533682
(E)-bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
CID 98533684
(Z)-[(1S,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
CID 98533685
(Z)-[(1S,6S)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]diazene
CID 98556124
(E)-[(1S,6S)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]diazene
CID 98556125
(Z)-[(1R,6S)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]-[(1R,6R)-12-azatricyclo[4.4.3.01,6]trideca-2,4-dien-12-yl]diazene
CID 98556126
bis[(1S,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
CID 124363335

Frequently Asked Questions

What is the IUPAC name of bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene?
The IUPAC name of bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene (CID 124919403) is bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene.
What is the SMILES notation for bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene?
The canonical SMILES for bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene is C1=CC[C@]23CCCC[C@]2(C1)CN(N=NN1C[C@]24CC=CC[C@@]2(CCCC4)C1)C3.
What is the InChIKey of bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene?
The InChIKey is KMSNNMWQDSKHEI-MOUTVQLLSA-N. The full InChI is InChI=1S/C24H36N4/c1-2-10-22-12-4-3-11-21(22,9-1)17-27(18-22)25-26-28-19-23-13-5-6-14-24(23,20-28)16-8-7-15-23/h1-2,5-6H,3-4,7-20H2/t21-,22-,23-,24-/m1/s1.
What are the key properties of bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene?
bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene has a molecular weight of 380.58 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene is sourced from PubChem (CID 124919403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).