5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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

C55H36N2O2 — CID 163660581

IUPAC5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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
SMILESCC12CC=C(c3cccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8c6n7-c6ccccc6O8)c5)c4)c3)C=C1c1cccc3c1N2c1ccccc1O3
InChIInChI=1S/C55H36N2O2/c1-55-28-27-41(33-45(55)43-18-10-24-52-54(43)57(55)48-20-3-5-22-50(48)59-52)39-16-8-14-37(31-39)35-12-6-11-34(29-35)36-13-7-15-38(30-36)40-25-26-46-44(32-40)42-17-9-23-51-53(42)56(46)47-19-2-4-21-49(47)58-51/h2-27,29-33H,28H2,1H3
InChIKeyIUBFJAIMRUGRBR-UHFFFAOYSA-N
MW756.91 g/mol
LogP14.78
Rot. Bonds4

About 5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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 163660581) has the molecular formula C55H36N2O2 and a molecular weight of 756.91 g/mol. Its IUPAC name is 5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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 CID163660581
Molecular FormulaC55H36N2O2
Molecular Weight756.91 g/mol
Exact Mass756.28
IUPAC Name5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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
SMILESCC12CC=C(c3cccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8c6n7-c6ccccc6O8)c5)c4)c3)C=C1c1cccc3c1N2c1ccccc1O3
InChIInChI=1S/C55H36N2O2/c1-55-28-27-41(33-45(55)43-18-10-24-52-54(43)57(55)48-20-3-5-22-50(48)59-52)39-16-8-14-37(31-39)35-12-6-11-34(29-35)36-13-7-15-38(30-36)40-25-26-46-44(32-40)42-17-9-23-51-53(42)56(46)47-19-2-4-21-49(47)58-51/h2-27,29-33H,28H2,1H3
InChIKeyIUBFJAIMRUGRBR-UHFFFAOYSA-N
XLogP14.78
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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 163660581) is 5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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 CC12CC=C(c3cccc(-c4cccc(-c5cccc(-c6ccc7c(c6)c6cccc8c6n7-c6ccccc6O8)c5)c4)c3)C=C1c1cccc3c1N2c1ccccc1O3.
What is the InChIKey of 5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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 IUBFJAIMRUGRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2O2/c1-55-28-27-41(33-45(55)43-18-10-24-52-54(43)57(55)48-20-3-5-22-50(48)59-52)39-16-8-14-37(31-39)35-12-6-11-34(29-35)36-13-7-15-38(30-36)40-25-26-46-44(32-40)42-17-9-23-51-53(42)56(46)47-19-2-4-21-49(47)58-51/h2-27,29-33H,28H2,1H3.
What are the key properties of 5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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 756.91 g/mol, XLogP of 14.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[3-(2-methyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaen-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 163660581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).