5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile

C74H49N7O2S — CID 175633425

About 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile

5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile (PubChem CID 175633425) has the molecular formula C74H49N7O2S and a molecular weight of 1100.32 g/mol. Its IUPAC name is 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile
• PubChem CID: 175633425
• Molecular Formula: C74H49N7O2S
• Molecular Weight: 1100.32 g/mol
• Exact Mass: 1099.37
• IUPAC Name: 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccc(N(C6=CC=CCC6)c6ccccc6)cc5)c5c(c6ccccc6n5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c43)cc2)c1
• InChI: InChI=1S/C74H49N7O2S/c75-48-50-45-51(49-76)47-62(46-50)84(82,83)61-43-41-60(42-44-61)81-68-32-18-15-29-65(68)71-73-69(63-27-13-16-30-66(63)79(73)58-37-33-56(34-38-58)77(52-19-5-1-6-20-52)53-21-7-2-8-22-53)72-70(74(71)81)64-28-14-17-31-67(64)80(72)59-39-35-57(36-40-59)78(54-23-9-3-10-24-54)55-25-11-4-12-26-55/h1-7,9-21,23-47H,8,22H2
• InChIKey: KYBVNLCGSDSPLG-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 102.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.32
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile?

The IUPAC name of 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile (CID 175633425) is 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccc(N(C6=CC=CCC6)c6ccccc6)cc5)c5c(c6ccccc6n5-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c43)cc2)c1.

What is the InChIKey of 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile?

The InChIKey is KYBVNLCGSDSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H49N7O2S/c75-48-50-45-51(49-76)47-62(46-50)84(82,83)61-43-41-60(42-44-61)81-68-32-18-15-29-65(68)71-73-69(63-27-13-16-30-66(63)79(73)58-37-33-56(34-38-58)77(52-19-5-1-6-20-52)53-21-7-2-8-22-53)72-70(74(71)81)64-28-14-17-31-67(64)80(72)59-39-35-57(36-40-59)78(54-23-9-3-10-24-54)55-25-11-4-12-26-55/h1-7,9-21,23-47H,8,22H2.

What are the key properties of 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile?

5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile has a molecular weight of 1100.32 g/mol, XLogP of 18.40, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[27-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-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]phenyl]sulfonylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 175633425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).