2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile

C44H23N3S2 — CID 126582442

About 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile

2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile (PubChem CID 126582442) has the molecular formula C44H23N3S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
• PubChem CID: 126582442
• Molecular Formula: C44H23N3S2
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.13
• IUPAC Name: 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2sc3cc4c(cc3c2c1)sc1ccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)cc14
• InChI: InChI=1S/C44H23N3S2/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/h1-23H
• InChIKey: HEKNEXIRQPXOAR-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-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile?

The IUPAC name of 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile (CID 126582442) is 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile?

The canonical SMILES for 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile is N#Cc1ccccc1-c1ccc2sc3cc4c(cc3c2c1)sc1ccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)cc14.

What is the InChIKey of 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile?

The InChIKey is HEKNEXIRQPXOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3S2/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/h1-23H.

What are the key properties of 2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile?

2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-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-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile is sourced from PubChem (CID 126582442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).