6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene

C53H35N5O — CID 121400394

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene (PubChem CID 121400394) has the molecular formula C53H35N5O and a molecular weight of 757.90 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene.

Molecular Properties

• Compound Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene
• PubChem CID: 121400394
• Molecular Formula: C53H35N5O
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.28
• IUPAC Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene
• SMILES: Cc1cc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)cc(C)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C53H35N5O/c1-32-30-37(31-33(2)46(32)53-55-51(34-16-6-3-7-17-34)54-52(56-53)35-18-8-4-9-19-35)58-43-25-15-13-23-41(43)48-45(58)29-27-39-38-26-28-44-47(49(38)59-50(39)48)40-22-12-14-24-42(40)57(44)36-20-10-5-11-21-36/h3-31H,1-2H3
• InChIKey: VFESJXSICHQSJK-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene?

The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene (CID 121400394) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene.

What is the SMILES notation for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene?

The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene is Cc1cc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)cc(C)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene?

The InChIKey is VFESJXSICHQSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5O/c1-32-30-37(31-33(2)46(32)53-55-51(34-16-6-3-7-17-34)54-52(56-53)35-18-8-4-9-19-35)58-43-25-15-13-23-41(43)48-45(58)29-27-39-38-26-28-44-47(49(38)59-50(39)48)40-22-12-14-24-42(40)57(44)36-20-10-5-11-21-36/h3-31H,1-2H3.

What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene?

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene has a molecular weight of 757.90 g/mol, XLogP of 13.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,5-dimethylphenyl]-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-dodecaene is sourced from PubChem (CID 121400394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).