2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile

C44H23N3S2 — CID 126582418

About 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile

2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile (PubChem CID 126582418) has the molecular formula C44H23N3S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
• PubChem CID: 126582418
• Molecular Formula: C44H23N3S2
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.13
• IUPAC Name: 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3sc4cc5sc6ccc(-c7cccc(C#N)c7-n7c8ccccc8c8ccccc87)cc6c5cc4c3c2)c1
• InChI: InChI=1S/C44H23N3S2/c45-24-26-7-5-8-27(19-26)28-15-17-40-34(20-28)36-22-37-35-21-29(16-18-41(35)49-43(37)23-42(36)48-40)31-12-6-9-30(25-46)44(31)47-38-13-3-1-10-32(38)33-11-2-4-14-39(33)47/h1-23H
• InChIKey: GHYGDOSBJBCJGU-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 52.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile?

The IUPAC name of 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile (CID 126582418) is 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile?

The canonical SMILES for 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3sc4cc5sc6ccc(-c7cccc(C#N)c7-n7c8ccccc8c8ccccc87)cc6c5cc4c3c2)c1.

What is the InChIKey of 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile?

The InChIKey is GHYGDOSBJBCJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3S2/c45-24-26-7-5-8-27(19-26)28-15-17-40-34(20-28)36-22-37-35-21-29(16-18-41(35)49-43(37)23-42(36)48-40)31-12-6-9-30(25-46)44(31)47-38-13-3-1-10-32(38)33-11-2-4-14-39(33)47/h1-23H.

What are the key properties of 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile?

2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile has a molecular weight of 657.82 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile is sourced from PubChem (CID 126582418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).