14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C48H28N2OS — CID 134223396

IUPAC14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESc1ccc(-n2c3ccc(-c4ccc5c6c7c(ccc6n(-c6ccccc6)c5c4)sc4ccccc47)cc3c3c4c(ccc32)oc2ccccc24)cc1
InChIInChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-37-22-20-29(27-36(37)46-38(49)23-25-42-47(46)34-15-7-9-17-41(34)51-42)30-19-21-33-40(28-30)50(32-13-5-2-6-14-32)39-24-26-44-48(45(33)39)35-16-8-10-18-43(35)52-44/h1-28H
InChIKeyUGBGWPCZVZDRNC-UHFFFAOYSA-N
MW680.83 g/mol
LogP13.82
Rot. Bonds3

About 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 134223396) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
PubChem CID134223396
Molecular FormulaC48H28N2OS
Molecular Weight680.83 g/mol
Exact Mass680.19
IUPAC Name14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESc1ccc(-n2c3ccc(-c4ccc5c6c7c(ccc6n(-c6ccccc6)c5c4)sc4ccccc47)cc3c3c4c(ccc32)oc2ccccc24)cc1
InChIInChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-37-22-20-29(27-36(37)46-38(49)23-25-42-47(46)34-15-7-9-17-41(34)51-42)30-19-21-33-40(28-30)50(32-13-5-2-6-14-32)39-24-26-44-48(45(33)39)35-16-8-10-18-43(35)52-44/h1-28H
InChIKeyUGBGWPCZVZDRNC-UHFFFAOYSA-N
XLogP13.82
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The IUPAC name of 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 134223396) is 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is c1ccc(-n2c3ccc(-c4ccc5c6c7c(ccc6n(-c6ccccc6)c5c4)sc4ccccc47)cc3c3c4c(ccc32)oc2ccccc24)cc1.
What is the InChIKey of 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The InChIKey is UGBGWPCZVZDRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-37-22-20-29(27-36(37)46-38(49)23-25-42-47(46)34-15-7-9-17-41(34)51-42)30-19-21-33-40(28-30)50(32-13-5-2-6-14-32)39-24-26-44-48(45(33)39)35-16-8-10-18-43(35)52-44/h1-28H.
What are the key properties of 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 680.83 g/mol, XLogP of 13.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-18-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 134223396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).