2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile

C105H57N13O2 — CID 138506731

About 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile

2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile (PubChem CID 138506731) has the molecular formula C105H57N13O2 and a molecular weight of 1532.70 g/mol. Its IUPAC name is 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 138506731
• Molecular Formula: C105H57N13O2
• Molecular Weight: 1532.70 g/mol
• Exact Mass: 1531.48
• IUPAC Name: 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3oc4c(ccc5c4c4ccccc4n5-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7c(C#N)cc(-n8c9ccccc9c9c%10oc%11c(ccc%12c%11c%11ccccc%11n%12-c%11ccccc%11)c%10ccc98)cc7C#N)n6)cc5)c4)c3ccc21
• InChI: InChI=1S/C105H57N13O2/c106-58-68-54-67(104-111-100(62-22-5-1-6-23-62)109-101(112-104)63-24-7-2-8-25-63)44-49-82(68)118-86-39-20-16-35-81(86)95-90(118)53-48-77-75-46-51-88-93(97(75)120-99(77)95)79-33-14-18-37-84(79)116(88)72-31-21-28-66(55-72)61-40-42-65(43-41-61)103-110-102(64-26-9-3-10-27-64)113-105(114-103)91-69(59-107)56-73(57-70(91)60-108)117-85-38-19-15-34-80(85)94-89(117)52-47-76-74-45-50-87-92(96(74)119-98(76)94)78-32-13-17-36-83(78)115(87)71-29-11-4-12-30-71/h1-57H
• InChIKey: NVGNGIFEIQGJDK-UHFFFAOYSA-N
• XLogP: 25.53
• TPSA: 194.71 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.70
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile (CID 138506731) is 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3oc4c(ccc5c4c4ccccc4n5-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7c(C#N)cc(-n8c9ccccc9c9c%10oc%11c(ccc%12c%11c%11ccccc%11n%12-c%11ccccc%11)c%10ccc98)cc7C#N)n6)cc5)c4)c3ccc21.

What is the InChIKey of 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?

The InChIKey is NVGNGIFEIQGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H57N13O2/c106-58-68-54-67(104-111-100(62-22-5-1-6-23-62)109-101(112-104)63-24-7-2-8-25-63)44-49-82(68)118-86-39-20-16-35-81(86)95-90(118)53-48-77-75-46-51-88-93(97(75)120-99(77)95)79-33-14-18-37-84(79)116(88)72-31-21-28-66(55-72)61-40-42-65(43-41-61)103-110-102(64-26-9-3-10-27-64)113-105(114-103)91-69(59-107)56-73(57-70(91)60-108)117-85-38-19-15-34-80(85)94-89(117)52-47-76-74-45-50-87-92(96(74)119-98(76)94)78-32-13-17-36-83(78)115(87)71-29-11-4-12-30-71/h1-57H.

What are the key properties of 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?

2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1532.70 g/mol, XLogP of 25.53, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[24-[2-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138506731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).