4-[3-(4-cyanophenyl)phenyl]-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

C57H30N4S2 — CID 172519081

About 4-[3-(4-cyanophenyl)phenyl]-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-[3-(4-cyanophenyl)phenyl]-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 172519081) has the molecular formula C57H30N4S2 and a molecular weight of 835.03 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)phenyl]-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-[3-(4-cyanophenyl)phenyl]-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: 172519081
• Molecular Formula: C57H30N4S2
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.19
• IUPAC Name: 4-[3-(4-cyanophenyl)phenyl]-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#Cc1ccc(-c2cccc(-c3c(C#N)c(-c4ccccc4)c(C#N)c(-n4c5c(ccc6c7ccccc7sc65)c5ccc6c7ccccc7sc6c54)c3-c3ccccc3)c2)cc1
• InChI: InChI=1S/C57H30N4S2/c58-31-34-22-24-35(25-23-34)38-16-11-17-39(30-38)51-46(32-59)50(36-12-3-1-4-13-36)47(33-60)53(52(51)37-14-5-2-6-15-37)61-54-42(26-28-44-40-18-7-9-20-48(40)62-56(44)54)43-27-29-45-41-19-8-10-21-49(41)63-57(45)55(43)61/h1-30H
• InChIKey: DQEAJHYVSRQSNA-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)phenyl]-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-[3-(4-cyanophenyl)phenyl]-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 172519081) is 4-[3-(4-cyanophenyl)phenyl]-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-[3-(4-cyanophenyl)phenyl]-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-[3-(4-cyanophenyl)phenyl]-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#Cc1ccc(-c2cccc(-c3c(C#N)c(-c4ccccc4)c(C#N)c(-n4c5c(ccc6c7ccccc7sc65)c5ccc6c7ccccc7sc6c54)c3-c3ccccc3)c2)cc1.

What is the InChIKey of 4-[3-(4-cyanophenyl)phenyl]-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 DQEAJHYVSRQSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N4S2/c58-31-34-22-24-35(25-23-34)38-16-11-17-39(30-38)51-46(32-59)50(36-12-3-1-4-13-36)47(33-60)53(52(51)37-14-5-2-6-15-37)61-54-42(26-28-44-40-18-7-9-20-48(40)62-56(44)54)43-27-29-45-41-19-8-10-21-49(41)63-57(45)55(43)61/h1-30H.

What are the key properties of 4-[3-(4-cyanophenyl)phenyl]-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-[3-(4-cyanophenyl)phenyl]-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 835.03 g/mol, XLogP of 15.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanophenyl)phenyl]-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 172519081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).