2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile

C44H31N3O2 — CID 139565786

About 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile

2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile (PubChem CID 139565786) has the molecular formula C44H31N3O2 and a molecular weight of 633.75 g/mol. Its IUPAC name is 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile
• PubChem CID: 139565786
• Molecular Formula: C44H31N3O2
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.24
• IUPAC Name: 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile
• SMILES: N#CC1=C(n2c3c(c4c2CCCC4)C=CCC3)C(c2ccc3oc4cc5c(cc4c3c2)oc2ccc(-c3ccccc3C#N)cc25)=CCC1
• InChI: InChI=1S/C44H31N3O2/c45-24-28-8-1-2-10-30(28)26-16-18-40-34(20-26)36-22-43-37(23-42(36)48-40)35-21-27(17-19-41(35)49-43)31-13-7-9-29(25-46)44(31)47-38-14-5-3-11-32(38)33-12-4-6-15-39(33)47/h1-3,8,10-11,13,16-23H,4-7,9,12,14-15H2
• InChIKey: JHGQTCSTDJTDBA-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 78.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile?

The IUPAC name of 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile (CID 139565786) is 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile.

What is the SMILES notation for 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile?

The canonical SMILES for 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile is N#CC1=C(n2c3c(c4c2CCCC4)C=CCC3)C(c2ccc3oc4cc5c(cc4c3c2)oc2ccc(-c3ccccc3C#N)cc25)=CCC1.

What is the InChIKey of 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile?

The InChIKey is JHGQTCSTDJTDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O2/c45-24-28-8-1-2-10-30(28)26-16-18-40-34(20-26)36-22-43-37(23-42(36)48-40)35-21-27(17-19-41(35)49-43)31-13-7-9-29(25-46)44(31)47-38-14-5-3-11-32(38)33-12-4-6-15-39(33)47/h1-3,8,10-11,13,16-23H,4-7,9,12,14-15H2.

What are the key properties of 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile?

2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile has a molecular weight of 633.75 g/mol, XLogP of 11.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16-[5-cyano-6-(1,2,3,4,7,8-hexahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]benzonitrile is sourced from PubChem (CID 139565786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).