16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile

C39H23N3S2 — CID 126596796

About 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile

16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile (PubChem CID 126596796) has the molecular formula C39H23N3S2 and a molecular weight of 597.77 g/mol. Its IUPAC name is 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile.

Molecular Properties

• Compound Name: 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile
• PubChem CID: 126596796
• Molecular Formula: C39H23N3S2
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.13
• IUPAC Name: 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile
• SMILES: CC1(C#N)C=Cc2sc3c(ccc4c5cc(-c6cccc(C#N)c6-n6c7ccccc7c7ccccc76)ccc5sc43)c2C1
• InChI: InChI=1S/C39H23N3S2/c1-39(22-41)18-17-35-31(20-39)29-15-14-28-30-19-23(13-16-34(30)43-37(28)38(29)44-35)25-10-6-7-24(21-40)36(25)42-32-11-4-2-8-26(32)27-9-3-5-12-33(27)42/h2-19H,20H2,1H3
• InChIKey: GARHSJFOSFCLCU-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 52.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile?

The IUPAC name of 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile (CID 126596796) is 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile.

What is the SMILES notation for 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile?

The canonical SMILES for 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile is CC1(C#N)C=Cc2sc3c(ccc4c5cc(-c6cccc(C#N)c6-n6c7ccccc7c7ccccc76)ccc5sc43)c2C1.

What is the InChIKey of 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile?

The InChIKey is GARHSJFOSFCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S2/c1-39(22-41)18-17-35-31(20-39)29-15-14-28-30-19-23(13-16-34(30)43-37(28)38(29)44-35)25-10-6-7-24(21-40)36(25)42-32-11-4-2-8-26(32)27-9-3-5-12-33(27)42/h2-19H,20H2,1H3.

What are the key properties of 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile?

16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile has a molecular weight of 597.77 g/mol, XLogP of 11.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-carbazol-9-yl-3-cyanophenyl)-7-methyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,11,14(19),15,17-octaene-7-carbonitrile is sourced from PubChem (CID 126596796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).