2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine

C64H39N3O2 — CID 138573346

IUPAC2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4cc6c(cc4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C64H39N3O2/c1-4-17-40(18-5-1)61-65-62(67-63(66-61)44-31-33-51-49-27-11-10-25-47(49)48-26-12-13-28-50(48)53(51)36-44)43-20-16-19-41(35-43)42-32-34-57-58(37-42)69-60-39-56-54(38-59(60)68-57)52-29-14-15-30-55(52)64(56,45-21-6-2-7-22-45)46-23-8-3-9-24-46/h1-39H
InChIKeyDGEFUGPUTKFEBE-UHFFFAOYSA-N
MW882.03 g/mol
LogP16.26
Rot. Bonds6

About 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine

2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 138573346) has the molecular formula C64H39N3O2 and a molecular weight of 882.03 g/mol. Its IUPAC name is 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine
PubChem CID138573346
Molecular FormulaC64H39N3O2
Molecular Weight882.03 g/mol
Exact Mass881.30
IUPAC Name2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4cc6c(cc4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
InChIInChI=1S/C64H39N3O2/c1-4-17-40(18-5-1)61-65-62(67-63(66-61)44-31-33-51-49-27-11-10-25-47(49)48-26-12-13-28-50(48)53(51)36-44)43-20-16-19-41(35-43)42-32-34-57-58(37-42)69-60-39-56-54(38-59(60)68-57)52-29-14-15-30-55(52)64(56,45-21-6-2-7-22-45)46-23-8-3-9-24-46/h1-39H
InChIKeyDGEFUGPUTKFEBE-UHFFFAOYSA-N
XLogP16.26
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.03
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(10,10-diphenyl-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]-4,6-diphenyl-1,3,5-triazine
CID 138573974
2-[4-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138573675
3-[3-[4-[2-(10,10-diphenyl-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-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline
CID 138573539
2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138575608
4-(10,10-diphenyl-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-18-yl)-2-phenylquinazoline
CID 138573827
4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine
CID 138576040
2-(10,10-diphenyl-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)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 163599586
2-[10-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138600364
2-[3-(19,19-diphenyl-8-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163498527
9-[4-[4-[3-(10,10-diphenyl-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]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138573410
2-(9,9-diphenylfluoren-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 122416353
2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521072

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine?
The IUPAC name of 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine (CID 138573346) is 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4cc6c(cc4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.
What is the InChIKey of 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine?
The InChIKey is DGEFUGPUTKFEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3O2/c1-4-17-40(18-5-1)61-65-62(67-63(66-61)44-31-33-51-49-27-11-10-25-47(49)48-26-12-13-28-50(48)53(51)36-44)43-20-16-19-41(35-43)42-32-34-57-58(37-42)69-60-39-56-54(38-59(60)68-57)52-29-14-15-30-55(52)64(56,45-21-6-2-7-22-45)46-23-8-3-9-24-46/h1-39H.
What are the key properties of 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine?
2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 882.03 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10,10-diphenyl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 138573346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).