2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

C46H31N3O2 — CID 138574103

About 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 138574103) has the molecular formula C46H31N3O2 and a molecular weight of 657.77 g/mol. Its IUPAC name is 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 138574103
• Molecular Formula: C46H31N3O2
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.24
• IUPAC Name: 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c2)c1O3
• InChI: InChI=1S/C46H31N3O2/c1-46(2)37-20-9-8-18-35(37)36-26-40-41(27-38(36)46)50-39-21-11-19-34(42(39)51-40)31-16-10-17-32(25-31)44-47-43(29-13-4-3-5-14-29)48-45(49-44)33-23-22-28-12-6-7-15-30(28)24-33/h3-27H,1-2H3
• InChIKey: ILZFLPUPLFXYPP-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (CID 138574103) is 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c2)c1O3.

What is the InChIKey of 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

The InChIKey is ILZFLPUPLFXYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O2/c1-46(2)37-20-9-8-18-35(37)36-26-40-41(27-38(36)46)50-39-21-11-19-34(42(39)51-40)31-16-10-17-32(25-31)44-47-43(29-13-4-3-5-14-29)48-45(49-44)33-23-22-28-12-6-7-15-30(28)24-33/h3-27H,1-2H3.

What are the key properties of 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?

2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 657.77 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 138574103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).