13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene

C28H22N2O2 — CID 101367912

IUPAC13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene
SMILESc1ccc(C2=N\c3ccccc3OCCOc3ccccc3\N=C\2c2ccccc2)cc1
InChIInChI=1S/C28H22N2O2/c1-3-11-21(12-4-1)27-28(22-13-5-2-6-14-22)30-24-16-8-10-18-26(24)32-20-19-31-25-17-9-7-15-23(25)29-27/h1-18H,19-20H2/b29-27+,30-28+
InChIKeyWEOXAFVBJPCKKI-QAVVBOBSSA-N
MW418.50 g/mol
LogP6.40
Rot. Bonds2

About 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene

13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene (PubChem CID 101367912) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene.

Molecular Properties

Compound Name13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene
PubChem CID101367912
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene
SMILESc1ccc(C2=N\c3ccccc3OCCOc3ccccc3\N=C\2c2ccccc2)cc1
InChIInChI=1S/C28H22N2O2/c1-3-11-21(12-4-1)27-28(22-13-5-2-6-14-22)30-24-16-8-10-18-26(24)32-20-19-31-25-17-9-7-15-23(25)29-27/h1-18H,19-20H2/b29-27+,30-28+
InChIKeyWEOXAFVBJPCKKI-QAVVBOBSSA-N
XLogP6.40
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene?
The IUPAC name of 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene (CID 101367912) is 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene.
What is the SMILES notation for 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene?
The canonical SMILES for 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene is c1ccc(C2=N\c3ccccc3OCCOc3ccccc3\N=C\2c2ccccc2)cc1.
What is the InChIKey of 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene?
The InChIKey is WEOXAFVBJPCKKI-QAVVBOBSSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-3-11-21(12-4-1)27-28(22-13-5-2-6-14-22)30-24-16-8-10-18-26(24)32-20-19-31-25-17-9-7-15-23(25)29-27/h1-18H,19-20H2/b29-27+,30-28+.
What are the key properties of 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene?
13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene has a molecular weight of 418.50 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene is sourced from PubChem (CID 101367912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).