4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile

C35H21N5O2S — CID 171845016

About 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile

4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile (PubChem CID 171845016) has the molecular formula C35H21N5O2S and a molecular weight of 575.65 g/mol. Its IUPAC name is 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile
• PubChem CID: 171845016
• Molecular Formula: C35H21N5O2S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.14
• IUPAC Name: 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile
• SMILES: N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4nnc5c(c6ccccc6n5-c5ccccc5)c43)cc2)cc1
• InChI: InChI=1S/C35H21N5O2S/c36-22-23-14-18-26(19-15-23)43(41,42)27-20-16-25(17-21-27)39-31-13-7-5-11-29(31)33-34(39)32-28-10-4-6-12-30(28)40(35(32)38-37-33)24-8-2-1-3-9-24/h1-21H
• InChIKey: GLYAXJRUMUYXGB-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 93.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile?

The IUPAC name of 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile (CID 171845016) is 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile.

What is the SMILES notation for 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile?

The canonical SMILES for 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4nnc5c(c6ccccc6n5-c5ccccc5)c43)cc2)cc1.

What is the InChIKey of 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile?

The InChIKey is GLYAXJRUMUYXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5O2S/c36-22-23-14-18-26(19-15-23)43(41,42)27-20-16-25(17-21-27)39-31-13-7-5-11-29(31)33-34(39)32-28-10-4-6-12-30(28)40(35(32)38-37-33)24-8-2-1-3-9-24/h1-21H.

What are the key properties of 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile?

4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 575.65 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 171845016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).