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

C37H23N3O — CID 168730539

IUPAC2-[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
SMILES[2H]c1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c([2H])c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C37H23N3O/c1-3-11-25(12-4-1)35-38-36(26-13-5-2-6-14-26)40-37(39-35)29-16-9-15-27(22-29)28-19-21-33-32(23-28)31-20-18-24-10-7-8-17-30(24)34(31)41-33/h1-23H/i7D,8D,10D,17D,18D,19D,20D,21D,23D
InChIKeyARWDBCIAIHUEMJ-JJXJAEBLSA-N
MW534.67 g/mol
LogP9.59
Rot. Bonds4

About 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

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 (PubChem CID 168730539) has the molecular formula C37H23N3O and a molecular weight of 534.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID168730539
Molecular FormulaC37H23N3O
Molecular Weight534.67 g/mol
Exact Mass534.24
IUPAC Name2-[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
SMILES[2H]c1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c([2H])c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C37H23N3O/c1-3-11-25(12-4-1)35-38-36(26-13-5-2-6-14-26)40-37(39-35)29-16-9-15-27(22-29)28-19-21-33-32(23-28)31-20-18-24-10-7-8-17-30(24)34(31)41-33/h1-23H/i7D,8D,10D,17D,18D,19D,20D,21D,23D
InChIKeyARWDBCIAIHUEMJ-JJXJAEBLSA-N
XLogP9.59
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169279980
2-(1,2,3,4,5,6,7,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 171431014
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-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280043
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-(1,2,3,4,5,6,7,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-8-yl)-4-phenyl-6-(1-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171430958
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
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-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 171588021
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170662386
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170661702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c([2H])c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 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?
The InChIKey is ARWDBCIAIHUEMJ-JJXJAEBLSA-N. The full InChI is InChI=1S/C37H23N3O/c1-3-11-25(12-4-1)35-38-36(26-13-5-2-6-14-26)40-37(39-35)29-16-9-15-27(22-29)28-19-21-33-32(23-28)31-20-18-24-10-7-8-17-30(24)34(31)41-33/h1-23H/i7D,8D,10D,17D,18D,19D,20D,21D,23D.
What are the key properties of 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?
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 has a molecular weight of 534.67 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168730539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).