9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile

C43H23N5S — CID 139575283

About 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 139575283) has the molecular formula C43H23N5S and a molecular weight of 641.76 g/mol. Its IUPAC name is 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 139575283
• Molecular Formula: C43H23N5S
• Molecular Weight: 641.76 g/mol
• Exact Mass: 641.17
• IUPAC Name: 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1cc(-c2cccc(-n3c4cnccc4c4ccc5sc6ccccc6c5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C43H23N5S/c44-23-26-12-14-38-36(20-26)32-8-1-3-10-37(32)47(38)31-19-27(24-45)18-29(22-31)28-6-5-7-30(21-28)48-39-25-46-17-16-33(39)34-13-15-41-42(43(34)48)35-9-2-4-11-40(35)49-41/h1-22,25H
• InChIKey: ZAGNNCAPLGAPPS-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 70.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 139575283) is 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1cc(-c2cccc(-n3c4cnccc4c4ccc5sc6ccccc6c5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is ZAGNNCAPLGAPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N5S/c44-23-26-12-14-38-36(20-26)32-8-1-3-10-37(32)47(38)31-19-27(24-45)18-29(22-31)28-6-5-7-30(21-28)48-39-25-46-17-16-33(39)34-13-15-41-42(43(34)48)35-9-2-4-11-40(35)49-41/h1-22,25H.

What are the key properties of 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile?

9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 641.76 g/mol, XLogP of 11.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-cyano-5-[3-(9-thia-17,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139575283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).