2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine

C55H33N3OS — CID 171430964

IUPAC2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2oc2c([2H])c(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)sc5ccc(-c7ccccc7)cc56)n4)c3)c([2H])c([2H])c21
InChIInChI=1S/C55H33N3OS/c1-3-11-34(12-4-1)37-16-9-18-41(29-37)53-56-54(58-55(57-53)43-23-26-46-48-31-39(35-13-5-2-6-14-35)24-28-50(48)60-51(46)33-43)42-19-10-17-38(30-42)40-22-25-45-47-27-21-36-15-7-8-20-44(36)52(47)59-49(45)32-40/h1-33H/i7D,8D,15D,20D,21D,22D,25D,27D,32D
InChIKeyPLPAZQKSFRDKEI-CYFMCBQLSA-N
MW793.01 g/mol
LogP15.29
Rot. Bonds6

About 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine

2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 171430964) has the molecular formula C55H33N3OS and a molecular weight of 793.01 g/mol. Its IUPAC name is 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID171430964
Molecular FormulaC55H33N3OS
Molecular Weight793.01 g/mol
Exact Mass792.29
IUPAC Name2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2oc2c([2H])c(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)sc5ccc(-c7ccccc7)cc56)n4)c3)c([2H])c([2H])c21
InChIInChI=1S/C55H33N3OS/c1-3-11-34(12-4-1)37-16-9-18-41(29-37)53-56-54(58-55(57-53)43-23-26-46-48-31-39(35-13-5-2-6-14-35)24-28-50(48)60-51(46)33-43)42-19-10-17-38(30-42)40-22-25-45-47-27-21-36-15-7-8-20-44(36)52(47)59-49(45)32-40/h1-33H/i7D,8D,15D,20D,21D,22D,25D,27D,32D
InChIKeyPLPAZQKSFRDKEI-CYFMCBQLSA-N
XLogP15.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)-4-phenyl-6-(8-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171430791
2-(1,2,3,4,5,6,7,8,9-nonadeuterionaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171431046
2-[3-(1,2,3,4,5,6,7,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168730539
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748692
2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 171430903
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 168748912
2-dibenzothiophen-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107273
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982
2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171430770
2-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 169059342
2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280134
2-(8-dibenzofuran-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139549099

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 171430964) is 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2oc2c([2H])c(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)sc5ccc(-c7ccccc7)cc56)n4)c3)c([2H])c([2H])c21.
What is the InChIKey of 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is PLPAZQKSFRDKEI-CYFMCBQLSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-3-11-34(12-4-1)37-16-9-18-41(29-37)53-56-54(58-55(57-53)43-23-26-46-48-31-39(35-13-5-2-6-14-35)24-28-50(48)60-51(46)33-43)42-19-10-17-38(30-42)40-22-25-45-47-27-21-36-15-7-8-20-44(36)52(47)59-49(45)32-40/h1-33H/i7D,8D,15D,20D,21D,22D,25D,27D,32D.
What are the key properties of 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine?
2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 793.01 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzofuran-9-yl)phenyl]-4-(8-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171430964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).