40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene

C44H80N2 — CID 177473830

IUPAC40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene
SMILESCc1c2ccc(c1C)N1CCCCCCCCCCCCCCCCCCN2CCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C44H80N2/c1-41-42(2)44-36-35-43(41)45-37-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-39-46(44)40-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-38-45/h35-36H,3-34,37-40H2,1-2H3
InChIKeyOXGJVIOYVLKYLP-UHFFFAOYSA-N
MW637.14 g/mol
LogP14.43
Rot. Bonds

About 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene

40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene (PubChem CID 177473830) has the molecular formula C44H80N2 and a molecular weight of 637.14 g/mol. Its IUPAC name is 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene.

Molecular Properties

Compound Name40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene
PubChem CID177473830
Molecular FormulaC44H80N2
Molecular Weight637.14 g/mol
Exact Mass636.63
IUPAC Name40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene
SMILESCc1c2ccc(c1C)N1CCCCCCCCCCCCCCCCCCN2CCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C44H80N2/c1-41-42(2)44-36-35-43(41)45-37-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-39-46(44)40-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-38-45/h35-36H,3-34,37-40H2,1-2H3
InChIKeyOXGJVIOYVLKYLP-UHFFFAOYSA-N
XLogP14.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.14
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene?
The IUPAC name of 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene (CID 177473830) is 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene.
What is the SMILES notation for 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene?
The canonical SMILES for 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene is Cc1c2ccc(c1C)N1CCCCCCCCCCCCCCCCCCN2CCCCCCCCCCCCCCCCCC1.
What is the InChIKey of 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene?
The InChIKey is OXGJVIOYVLKYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N2/c1-41-42(2)44-36-35-43(41)45-37-31-27-23-19-15-11-7-3-5-9-13-17-21-25-29-33-39-46(44)40-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-38-45/h35-36H,3-34,37-40H2,1-2H3.
What are the key properties of 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene?
40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene has a molecular weight of 637.14 g/mol, XLogP of 14.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 40,41-dimethyl-1,20-diazatricyclo[18.18.4.239,42]tetratetraconta-39,41,43-triene is sourced from PubChem (CID 177473830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).