5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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

C66H40N2OS — CID 138612565

IUPAC5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c5cc(-c6cccc(-c7ccc8c(c7)c7cc(-c9ccccc9)cc9c7n8-c7ccc(-c8ccccc8)cc7S9)c6)ccc5n-3c24)cc1
InChIInChI=1S/C66H40N2OS/c1-5-14-41(15-6-1)49-26-30-59-61(37-49)69-62-38-51(43-18-9-3-10-19-43)35-55-53-33-47(24-28-57(53)67(59)65(55)62)45-22-13-23-46(32-45)48-25-29-58-54(34-48)56-36-52(44-20-11-4-12-21-44)40-64-66(56)68(58)60-31-27-50(39-63(60)70-64)42-16-7-2-8-17-42/h1-40H
InChIKeyGFTSXPLHZMSXEQ-UHFFFAOYSA-N
MW909.13 g/mol
LogP18.45
Rot. Bonds6

About 5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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 138612565) has the molecular formula C66H40N2OS and a molecular weight of 909.13 g/mol. Its IUPAC name is 5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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 CID138612565
Molecular FormulaC66H40N2OS
Molecular Weight909.13 g/mol
Exact Mass908.29
IUPAC Name5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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
SMILESc1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c5cc(-c6cccc(-c7ccc8c(c7)c7cc(-c9ccccc9)cc9c7n8-c7ccc(-c8ccccc8)cc7S9)c6)ccc5n-3c24)cc1
InChIInChI=1S/C66H40N2OS/c1-5-14-41(15-6-1)49-26-30-59-61(37-49)69-62-38-51(43-18-9-3-10-19-43)35-55-53-33-47(24-28-57(53)67(59)65(55)62)45-22-13-23-46(32-45)48-25-29-58-54(34-48)56-36-52(44-20-11-4-12-21-44)40-64-66(56)68(58)60-31-27-50(39-63(60)70-64)42-16-7-2-8-17-42/h1-40H
InChIKeyGFTSXPLHZMSXEQ-UHFFFAOYSA-N
XLogP18.45
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.13
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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 138612565) is 5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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 c1ccc(-c2ccc3c(c2)Oc2cc(-c4ccccc4)cc4c5cc(-c6cccc(-c7ccc8c(c7)c7cc(-c9ccccc9)cc9c7n8-c7ccc(-c8ccccc8)cc7S9)c6)ccc5n-3c24)cc1.
What is the InChIKey of 5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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 GFTSXPLHZMSXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2OS/c1-5-14-41(15-6-1)49-26-30-59-61(37-49)69-62-38-51(43-18-9-3-10-19-43)35-55-53-33-47(24-28-57(53)67(59)65(55)62)45-22-13-23-46(32-45)48-25-29-58-54(34-48)56-36-52(44-20-11-4-12-21-44)40-64-66(56)68(58)60-31-27-50(39-63(60)70-64)42-16-7-2-8-17-42/h1-40H.
What are the key properties of 5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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 909.13 g/mol, XLogP of 18.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(10,16-diphenyl-13-thia-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]-10,16-diphenyl-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 138612565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).