2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile

C79H48N6 — CID 170051066

About 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile

2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile (PubChem CID 170051066) has the molecular formula C79H48N6 and a molecular weight of 1081.30 g/mol. Its IUPAC name is 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile
• PubChem CID: 170051066
• Molecular Formula: C79H48N6
• Molecular Weight: 1081.30 g/mol
• Exact Mass: 1080.39
• IUPAC Name: 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc(-c2cccc(-c3ccccc3)c2)cc1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3c(c4ccccc4n3-c3ccccc3)c21
• InChI: InChI=1S/C79H48N6/c80-49-63-70(84-67-42-21-14-35-59(67)72-69(84)45-44-58-57-34-13-18-39-64(57)81(76(58)72)54-28-7-2-8-29-54)47-53(52-27-23-26-51(46-52)50-24-5-1-6-25-50)48-71(63)85-68-43-22-17-38-62(68)75-78-73(60-36-15-19-40-65(60)82(78)55-30-9-3-10-31-55)77-74(79(75)85)61-37-16-20-41-66(61)83(77)56-32-11-4-12-33-56/h1-48H
• InChIKey: POYDZCNTIWADJC-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 48.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.30
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile?

The IUPAC name of 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile (CID 170051066) is 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile.

What is the SMILES notation for 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile?

The canonical SMILES for 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile is N#Cc1c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc(-c2cccc(-c3ccccc3)c2)cc1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3c(c4ccccc4n3-c3ccccc3)c21.

What is the InChIKey of 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile?

The InChIKey is POYDZCNTIWADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H48N6/c80-49-63-70(84-67-42-21-14-35-59(67)72-69(84)45-44-58-57-34-13-18-39-64(57)81(76(58)72)54-28-7-2-8-29-54)47-53(52-27-23-26-51(46-52)50-24-5-1-6-25-50)48-71(63)85-68-43-22-17-38-62(68)75-78-73(60-36-15-19-40-65(60)82(78)55-30-9-3-10-31-55)77-74(79(75)85)61-37-16-20-41-66(61)83(77)56-32-11-4-12-33-56/h1-48H.

What are the key properties of 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile?

2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile has a molecular weight of 1081.30 g/mol, XLogP of 20.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile is sourced from PubChem (CID 170051066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).