2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine

C44H33N3O2 — CID 138574455

About 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine

2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 138574455) has the molecular formula C44H33N3O2 and a molecular weight of 635.77 g/mol. Its IUPAC name is 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 138574455
• Molecular Formula: C44H33N3O2
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.26
• IUPAC Name: 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: CCc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2-c2ccc3c(c2)Oc2cc4c(cc2O3)-c2ccccc2C4(C)C)n1
• InChI: InChI=1S/C44H33N3O2/c1-4-41-45-42(29-20-18-28(19-21-29)27-12-6-5-7-13-27)47-43(46-41)33-16-9-8-14-31(33)30-22-23-37-38(24-30)49-40-26-36-34(25-39(40)48-37)32-15-10-11-17-35(32)44(36,2)3/h5-26H,4H2,1-3H3
• InChIKey: CUOLPAVWFSKXRL-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 138574455) is 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine is CCc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2-c2ccc3c(c2)Oc2cc4c(cc2O3)-c2ccccc2C4(C)C)n1.

What is the InChIKey of 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is CUOLPAVWFSKXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3O2/c1-4-41-45-42(29-20-18-28(19-21-29)27-12-6-5-7-13-27)47-43(46-41)33-16-9-8-14-31(33)30-22-23-37-38(24-30)49-40-26-36-34(25-39(40)48-37)32-15-10-11-17-35(32)44(36,2)3/h5-26H,4H2,1-3H3.

What are the key properties of 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine?

2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 635.77 g/mol, XLogP of 11.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-ethyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 138574455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).