9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile

C43H23N5O — CID 139574947

About 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 139574947) has the molecular formula C43H23N5O and a molecular weight of 625.69 g/mol. Its IUPAC name is 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 139574947
• Molecular Formula: C43H23N5O
• Molecular Weight: 625.69 g/mol
• Exact Mass: 625.19
• IUPAC Name: 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1cc(-c2cccc(-n3c4cnccc4c4ccc5c6ccccc6oc5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C43H23N5O/c44-23-26-12-15-39-37(20-26)32-8-1-3-10-38(32)47(39)31-19-27(24-45)18-29(22-31)28-6-5-7-30(21-28)48-40-25-46-17-16-33(40)35-13-14-36-34-9-2-4-11-41(34)49-43(36)42(35)48/h1-22,25H
• InChIKey: CKIMFNBXJFBVEE-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.69
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 139574947) is 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1cc(-c2cccc(-n3c4cnccc4c4ccc5c6ccccc6oc5c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is CKIMFNBXJFBVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N5O/c44-23-26-12-15-39-37(20-26)32-8-1-3-10-38(32)47(39)31-19-27(24-45)18-29(22-31)28-6-5-7-30(21-28)48-40-25-46-17-16-33(40)35-13-14-36-34-9-2-4-11-41(34)49-43(36)42(35)48/h1-22,25H.

What are the key properties of 9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile?

9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 625.69 g/mol, XLogP of 10.59, 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-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139574947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).