5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C52H36N2O2 — CID 67967956

IUPAC5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c4cc(-c5cccc(-c6cccc(-c7ccc8c(c7)c7cc(C)cc9c7n8-c7ccc(C)cc7O9)c6)c5)ccc4n-2c13
InChIInChI=1S/C52H36N2O2/c1-29-11-15-45-47(21-29)55-49-23-31(3)19-41-39-27-37(13-17-43(39)53(45)51(41)49)35-9-5-7-33(25-35)34-8-6-10-36(26-34)38-14-18-44-40(28-38)42-20-32(4)24-50-52(42)54(44)46-16-12-30(2)22-48(46)56-50/h5-28H,1-4H3
InChIKeyDFYROHLVEHLODN-UHFFFAOYSA-N
MW720.87 g/mol
LogP14.33
Rot. Bonds3

About 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 67967956) has the molecular formula C52H36N2O2 and a molecular weight of 720.87 g/mol. Its IUPAC name is 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID67967956
Molecular FormulaC52H36N2O2
Molecular Weight720.87 g/mol
Exact Mass720.28
IUPAC Name5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c4cc(-c5cccc(-c6cccc(-c7ccc8c(c7)c7cc(C)cc9c7n8-c7ccc(C)cc7O9)c6)c5)ccc4n-2c13
InChIInChI=1S/C52H36N2O2/c1-29-11-15-45-47(21-29)55-49-23-31(3)19-41-39-27-37(13-17-43(39)53(45)51(41)49)35-9-5-7-33(25-35)34-8-6-10-36(26-34)38-14-18-44-40(28-38)42-20-32(4)24-50-52(42)54(44)46-16-12-30(2)22-48(46)56-50/h5-28H,1-4H3
InChIKeyDFYROHLVEHLODN-UHFFFAOYSA-N
XLogP14.33
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 67967956) is 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Cc1ccc2c(c1)Oc1cc(C)cc3c4cc(-c5cccc(-c6cccc(-c7ccc8c(c7)c7cc(C)cc9c7n8-c7ccc(C)cc7O9)c6)c5)ccc4n-2c13.
What is the InChIKey of 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is DFYROHLVEHLODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O2/c1-29-11-15-45-47(21-29)55-49-23-31(3)19-41-39-27-37(13-17-43(39)53(45)51(41)49)35-9-5-7-33(25-35)34-8-6-10-36(26-34)38-14-18-44-40(28-38)42-20-32(4)24-50-52(42)54(44)46-16-12-30(2)22-48(46)56-50/h5-28H,1-4H3.
What are the key properties of 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 720.87 g/mol, XLogP of 14.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)phenyl]phenyl]-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 67967956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).