3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile

C49H27N3OS — CID 138612526

IUPAC3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)c2)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2S4)c1
InChIInChI=1S/C49H27N3OS/c50-28-29-22-34(25-35(23-29)33-19-21-41-39(27-33)37-11-7-17-47-49(37)52(41)43-13-2-4-16-46(43)54-47)31-9-5-8-30(24-31)32-18-20-40-38(26-32)36-10-6-15-45-48(36)51(40)42-12-1-3-14-44(42)53-45/h1-27H
InChIKeyTXGWMJYQYQHXNH-UHFFFAOYSA-N
MW705.84 g/mol
LogP13.32
Rot. Bonds3

About 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile

3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile (PubChem CID 138612526) has the molecular formula C49H27N3OS and a molecular weight of 705.84 g/mol. Its IUPAC name is 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile
PubChem CID138612526
Molecular FormulaC49H27N3OS
Molecular Weight705.84 g/mol
Exact Mass705.19
IUPAC Name3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)c2)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2S4)c1
InChIInChI=1S/C49H27N3OS/c50-28-29-22-34(25-35(23-29)33-19-21-41-39(27-33)37-11-7-17-47-49(37)52(41)43-13-2-4-16-46(43)54-47)31-9-5-8-30(24-31)32-18-20-40-38(26-32)36-10-6-15-45-48(36)51(40)42-12-1-3-14-44(42)53-45/h1-27H
InChIKeyTXGWMJYQYQHXNH-UHFFFAOYSA-N
XLogP13.32
TPSA42.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile?
The IUPAC name of 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile (CID 138612526) is 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile.
What is the SMILES notation for 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile?
The canonical SMILES for 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile is N#Cc1cc(-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)c2)cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2S4)c1.
What is the InChIKey of 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile?
The InChIKey is TXGWMJYQYQHXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3OS/c50-28-29-22-34(25-35(23-29)33-19-21-41-39(27-33)37-11-7-17-47-49(37)52(41)43-13-2-4-16-46(43)54-47)31-9-5-8-30(24-31)32-18-20-40-38(26-32)36-10-6-15-45-48(36)51(40)42-12-1-3-14-44(42)53-45/h1-27H.
What are the key properties of 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile?
3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile has a molecular weight of 705.84 g/mol, XLogP of 13.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(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-nonaen-5-yl)phenyl]-5-(13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzonitrile is sourced from PubChem (CID 138612526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).