9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

C39H23N5O — CID 154646583

IUPAC9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
SMILESc1ccc(-n2c3ccccc3c3c2nc2n(-c4ccc5c6c4c4ccccc4n6-c4ccccc4O5)c4ccccc4n32)cc1
InChIInChI=1S/C39H23N5O/c1-2-12-24(13-3-1)41-28-17-7-5-15-26(28)36-38(41)40-39-43(29-18-8-9-19-30(29)44(36)39)32-22-23-34-37-35(32)25-14-4-6-16-27(25)42(37)31-20-10-11-21-33(31)45-34/h1-23H
InChIKeyXRRWWIAQNCIBMC-UHFFFAOYSA-N
MW577.65 g/mol
LogP9.58
Rot. Bonds2

About 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (PubChem CID 154646583) has the molecular formula C39H23N5O and a molecular weight of 577.65 g/mol. Its IUPAC name is 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

Molecular Properties

Compound Name9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
PubChem CID154646583
Molecular FormulaC39H23N5O
Molecular Weight577.65 g/mol
Exact Mass577.19
IUPAC Name9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
SMILESc1ccc(-n2c3ccccc3c3c2nc2n(-c4ccc5c6c4c4ccccc4n6-c4ccccc4O5)c4ccccc4n32)cc1
InChIInChI=1S/C39H23N5O/c1-2-12-24(13-3-1)41-28-17-7-5-15-26(28)36-38(41)40-39-43(29-18-8-9-19-30(29)44(36)39)32-22-23-34-37-35(32)25-14-4-6-16-27(25)42(37)31-20-10-11-21-33(31)45-34/h1-23H
InChIKeyXRRWWIAQNCIBMC-UHFFFAOYSA-N
XLogP9.58
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The IUPAC name of 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (CID 154646583) is 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.
What is the SMILES notation for 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The canonical SMILES for 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is c1ccc(-n2c3ccccc3c3c2nc2n(-c4ccc5c6c4c4ccccc4n6-c4ccccc4O5)c4ccccc4n32)cc1.
What is the InChIKey of 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
The InChIKey is XRRWWIAQNCIBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5O/c1-2-12-24(13-3-1)41-28-17-7-5-15-26(28)36-38(41)40-39-43(29-18-8-9-19-30(29)44(36)39)32-22-23-34-37-35(32)25-14-4-6-16-27(25)42(37)31-20-10-11-21-33(31)45-34/h1-23H.
What are the key properties of 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?
9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene has a molecular weight of 577.65 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 154646583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).