2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C52H41N3O4 — CID 169290879

About 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 169290879) has the molecular formula C52H41N3O4 and a molecular weight of 771.92 g/mol. Its IUPAC name is 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 169290879
• Molecular Formula: C52H41N3O4
• Molecular Weight: 771.92 g/mol
• Exact Mass: 771.31
• IUPAC Name: 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: COc1ccc(C2(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C52H41N3O4/c1-51(2)42-19-13-12-18-38(42)45-40-30-43(57-4)44(58-5)31-41(40)47-39(46(45)51)28-29-52(59-47,36-24-26-37(56-3)27-25-36)35-22-20-34(21-23-35)50-54-48(32-14-8-6-9-15-32)53-49(55-50)33-16-10-7-11-17-33/h6-31H,1-5H3
• InChIKey: YRGCKMFHFKBHKW-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.92
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 169290879) is 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is COc1ccc(C2(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is YRGCKMFHFKBHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N3O4/c1-51(2)42-19-13-12-18-38(42)45-40-30-43(57-4)44(58-5)31-41(40)47-39(46(45)51)28-29-52(59-47,36-24-26-37(56-3)27-25-36)35-22-20-34(21-23-35)50-54-48(32-14-8-6-9-15-32)53-49(55-50)33-16-10-7-11-17-33/h6-31H,1-5H3.

What are the key properties of 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 771.92 g/mol, XLogP of 11.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 169290879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).