3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

C34H32N6O2 — CID 86090281

IUPAC3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESO=C1N2CN(Cc3ccccc3)CN3C(=O)N4CN(Cc5ccccc5)CN1C4(c1ccccc1)C23c1ccccc1
InChIInChI=1S/C34H32N6O2/c41-31-37-23-35(21-27-13-5-1-6-14-27)24-38-32(42)40-26-36(22-28-15-7-2-8-16-28)25-39(31)34(40,30-19-11-4-12-20-30)33(37,38)29-17-9-3-10-18-29/h1-20H,21-26H2
InChIKeyJOUUJTLBAMHFFA-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.03
Rot. Bonds6

About 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (PubChem CID 86090281) has the molecular formula C34H32N6O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.

Molecular Properties

Compound Name3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
PubChem CID86090281
Molecular FormulaC34H32N6O2
Molecular Weight556.67 g/mol
Exact Mass556.26
IUPAC Name3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESO=C1N2CN(Cc3ccccc3)CN3C(=O)N4CN(Cc5ccccc5)CN1C4(c1ccccc1)C23c1ccccc1
InChIInChI=1S/C34H32N6O2/c41-31-37-23-35(21-27-13-5-1-6-14-27)24-38-32(42)40-26-36(22-28-15-7-2-8-16-28)25-39(31)34(40,30-19-11-4-12-20-30)33(37,38)29-17-9-3-10-18-29/h1-20H,21-26H2
InChIKeyJOUUJTLBAMHFFA-UHFFFAOYSA-N
XLogP5.03
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The IUPAC name of 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (CID 86090281) is 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.
What is the SMILES notation for 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The canonical SMILES for 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is O=C1N2CN(Cc3ccccc3)CN3C(=O)N4CN(Cc5ccccc5)CN1C4(c1ccccc1)C23c1ccccc1.
What is the InChIKey of 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The InChIKey is JOUUJTLBAMHFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2/c41-31-37-23-35(21-27-13-5-1-6-14-27)24-38-32(42)40-26-36(22-28-15-7-2-8-16-28)25-39(31)34(40,30-19-11-4-12-20-30)33(37,38)29-17-9-3-10-18-29/h1-20H,21-26H2.
What are the key properties of 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione has a molecular weight of 556.67 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibenzyl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is sourced from PubChem (CID 86090281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).