4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile

C56H29N3OS2 — CID 172518802

About 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile

4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile (PubChem CID 172518802) has the molecular formula C56H29N3OS2 and a molecular weight of 824.00 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
• PubChem CID: 172518802
• Molecular Formula: C56H29N3OS2
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.18
• IUPAC Name: 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C56H29N3OS2/c57-30-43-49(32-13-3-1-4-14-32)44(31-58)52(51(33-15-5-2-6-16-33)50(43)34-23-28-46-42(29-34)35-17-7-10-20-45(35)60-46)59-53-38(24-26-40-36-18-8-11-21-47(36)61-55(40)53)39-25-27-41-37-19-9-12-22-48(37)62-56(41)54(39)59/h1-29H
• InChIKey: OLACLAJWCLWFQF-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 65.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.00
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile?

The IUPAC name of 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile (CID 172518802) is 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-c1ccc2oc3ccccc3c2c1.

What is the InChIKey of 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile?

The InChIKey is OLACLAJWCLWFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H29N3OS2/c57-30-43-49(32-13-3-1-4-14-32)44(31-58)52(51(33-15-5-2-6-16-33)50(43)34-23-28-46-42(29-34)35-17-7-10-20-45(35)60-46)59-53-38(24-26-40-36-18-8-11-21-47(36)61-55(40)53)39-25-27-41-37-19-9-12-22-48(37)62-56(41)54(39)59/h1-29H.

What are the key properties of 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile?

4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile has a molecular weight of 824.00 g/mol, XLogP of 16.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-2-yl-6-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 172518802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).