2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine

C48H31N3O2S — CID 138573899

About 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 138573899) has the molecular formula C48H31N3O2S and a molecular weight of 713.86 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 138573899
• Molecular Formula: C48H31N3O2S
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.21
• IUPAC Name: 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1c(cccc1-c1cccc(-c2nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n2)c1)O3
• InChI: InChI=1S/C48H31N3O2S/c1-48(2)37-19-8-6-16-33(37)36-26-40-41(27-38(36)48)53-44-32(18-11-20-39(44)52-40)29-14-10-15-30(24-29)46-49-45(28-12-4-3-5-13-28)50-47(51-46)31-22-23-35-34-17-7-9-21-42(34)54-43(35)25-31/h3-27H,1-2H3
• InChIKey: NXWSRNCQKFDGPB-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 57.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 138573899) is 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1c(cccc1-c1cccc(-c2nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n2)c1)O3.

What is the InChIKey of 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is NXWSRNCQKFDGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O2S/c1-48(2)37-19-8-6-16-33(37)36-26-40-41(27-38(36)48)53-44-32(18-11-20-39(44)52-40)29-14-10-15-30(24-29)46-49-45(28-12-4-3-5-13-28)50-47(51-46)31-22-23-35-34-17-7-9-21-42(34)54-43(35)25-31/h3-27H,1-2H3.

What are the key properties of 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine?

2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 713.86 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-4-[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-16-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 138573899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).