3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene

C20H36N8 — CID 91096283

IUPAC3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene
SMILESc1c2n[nH]c1CNCCCCCNCc1cc(n[nH]1)CNCCCCCNC2
InChIInChI=1S/C20H36N8/c1-3-7-21-13-17-11-19(27-25-17)15-23-9-5-2-6-10-24-16-20-12-18(26-28-20)14-22-8-4-1/h11-12,21-24H,1-10,13-16H2,(H,25,27)(H,26,28)
InChIKeyGSCBUUFPKQYGAN-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.55
Rot. Bonds

About 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene

3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene (PubChem CID 91096283) has the molecular formula C20H36N8 and a molecular weight of 388.56 g/mol. Its IUPAC name is 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene.

Molecular Properties

Compound Name3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene
PubChem CID91096283
Molecular FormulaC20H36N8
Molecular Weight388.56 g/mol
Exact Mass388.31
IUPAC Name3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene
SMILESc1c2n[nH]c1CNCCCCCNCc1cc(n[nH]1)CNCCCCCNC2
InChIInChI=1S/C20H36N8/c1-3-7-21-13-17-11-19(27-25-17)15-23-9-5-2-6-10-24-16-20-12-18(26-28-20)14-22-8-4-1/h11-12,21-24H,1-10,13-16H2,(H,25,27)(H,26,28)
InChIKeyGSCBUUFPKQYGAN-UHFFFAOYSA-N
XLogP1.55
TPSA105.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene?
The IUPAC name of 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene (CID 91096283) is 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene.
What is the SMILES notation for 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene?
The canonical SMILES for 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene is c1c2n[nH]c1CNCCCCCNCc1cc(n[nH]1)CNCCCCCNC2.
What is the InChIKey of 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene?
The InChIKey is GSCBUUFPKQYGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8/c1-3-7-21-13-17-11-19(27-25-17)15-23-9-5-2-6-10-24-16-20-12-18(26-28-20)14-22-8-4-1/h11-12,21-24H,1-10,13-16H2,(H,25,27)(H,26,28).
What are the key properties of 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene?
3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene has a molecular weight of 388.56 g/mol, XLogP of 1.55, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,12,13,16,22,25,26-octazatricyclo[22.2.1.111,14]octacosa-1(26),11,14(28),24(27)-tetraene is sourced from PubChem (CID 91096283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).