5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C54H32N2O2 — CID 67967950

IUPAC5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1cc(-c2ccc(-c3cccc(-c4ccc5c(c4)c4cccc6c4n5-c4ccccc4O6)c3)cc2)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)c1
InChIInChI=1S/C54H32N2O2/c1-3-17-49-47(15-1)55-45-27-25-39(31-43(45)41-13-7-19-51(57-49)53(41)55)37-11-5-9-35(29-37)33-21-23-34(24-22-33)36-10-6-12-38(30-36)40-26-28-46-44(32-40)42-14-8-20-52-54(42)56(46)48-16-2-4-18-50(48)58-52/h1-32H
InChIKeyYBMIHPQAUQCIFC-UHFFFAOYSA-N
MW740.86 g/mol
LogP14.76
Rot. Bonds4

About 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 67967950) has the molecular formula C54H32N2O2 and a molecular weight of 740.86 g/mol. Its IUPAC name is 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID67967950
Molecular FormulaC54H32N2O2
Molecular Weight740.86 g/mol
Exact Mass740.25
IUPAC Name5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1cc(-c2ccc(-c3cccc(-c4ccc5c(c4)c4cccc6c4n5-c4ccccc4O6)c3)cc2)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)c1
InChIInChI=1S/C54H32N2O2/c1-3-17-49-47(15-1)55-45-27-25-39(31-43(45)41-13-7-19-51(57-49)53(41)55)37-11-5-9-35(29-37)33-21-23-34(24-22-33)36-10-6-12-38(30-36)40-26-28-46-44(32-40)42-14-8-20-52-54(42)56(46)48-16-2-4-18-50(48)58-52/h1-32H
InChIKeyYBMIHPQAUQCIFC-UHFFFAOYSA-N
XLogP14.76
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 67967950) is 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1cc(-c2ccc(-c3cccc(-c4ccc5c(c4)c4cccc6c4n5-c4ccccc4O6)c3)cc2)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)c1.
What is the InChIKey of 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is YBMIHPQAUQCIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2O2/c1-3-17-49-47(15-1)55-45-27-25-39(31-43(45)41-13-7-19-51(57-49)53(41)55)37-11-5-9-35(29-37)33-21-23-34(24-22-33)36-10-6-12-38(30-36)40-26-28-46-44(32-40)42-14-8-20-52-54(42)56(46)48-16-2-4-18-50(48)58-52/h1-32H.
What are the key properties of 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 740.86 g/mol, XLogP of 14.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 67967950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).