2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile

C43H25N3O — CID 129290941

About 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile

2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile (PubChem CID 129290941) has the molecular formula C43H25N3O and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
• PubChem CID: 129290941
• Molecular Formula: C43H25N3O
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.20
• IUPAC Name: 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
• SMILES: N#Cc1c(-c2cccc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2)cccc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C43H25N3O/c44-26-34-29(17-10-21-38(34)46-35-18-5-1-13-30(35)31-14-2-6-19-36(31)46)27-11-9-12-28(25-27)45-37-20-7-3-15-32(37)42-39(45)23-24-41-43(42)33-16-4-8-22-40(33)47-41/h1-25H
• InChIKey: KXHVMUNHNMMTBK-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 46.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile?

The IUPAC name of 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile (CID 129290941) is 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile?

The canonical SMILES for 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile is N#Cc1c(-c2cccc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2)cccc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile?

The InChIKey is KXHVMUNHNMMTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3O/c44-26-34-29(17-10-21-38(34)46-35-18-5-1-13-30(35)31-14-2-6-19-36(31)46)27-11-9-12-28(25-27)45-37-20-7-3-15-32(37)42-39(45)23-24-41-43(42)33-16-4-8-22-40(33)47-41/h1-25H.

What are the key properties of 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile?

2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile has a molecular weight of 599.69 g/mol, XLogP of 11.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-6-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile is sourced from PubChem (CID 129290941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).