2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

C45H29N3 — CID 169039958

IUPAC2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8ccccc8c7)n6)c5)ccc4c3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C45H29N3/c1-2-12-32(13-3-1)43-46-44(48-45(47-43)40-25-20-30-10-4-5-14-33(30)28-40)39-17-8-16-34(29-39)35-21-22-37-27-38(24-23-36(37)26-35)42-19-9-15-31-11-6-7-18-41(31)42/h1-29H/i6D,7D,9D,11D,15D,18D,19D
InChIKeyMZRIGQNKEPLIAP-XOHSAPSESA-N
MW618.79 g/mol
LogP11.67
Rot. Bonds5

About 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine

2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 169039958) has the molecular formula C45H29N3 and a molecular weight of 618.79 g/mol. Its IUPAC name is 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
PubChem CID169039958
Molecular FormulaC45H29N3
Molecular Weight618.79 g/mol
Exact Mass618.28
IUPAC Name2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8ccccc8c7)n6)c5)ccc4c3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C45H29N3/c1-2-12-32(13-3-1)43-46-44(48-45(47-43)40-25-20-30-10-4-5-14-33(30)28-40)39-17-8-16-34(29-39)35-21-22-37-27-38(24-23-36(37)26-35)42-19-9-15-31-11-6-7-18-41(31)42/h1-29H/i6D,7D,9D,11D,15D,18D,19D
InChIKeyMZRIGQNKEPLIAP-XOHSAPSESA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170691076
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170691032
2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 170691045
2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 167454968
2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177278888
2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053834
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine
CID 171439436
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-methyl-6-naphthalen-2-yl-1,3,5-triazine
CID 168805950
2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598345
2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 171731289
2-[3-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174244505
[2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane
CID 176645479

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (CID 169039958) is 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3ccc4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8ccccc8c7)n6)c5)ccc4c3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is MZRIGQNKEPLIAP-XOHSAPSESA-N. The full InChI is InChI=1S/C45H29N3/c1-2-12-32(13-3-1)43-46-44(48-45(47-43)40-25-20-30-10-4-5-14-33(30)28-40)39-17-8-16-34(29-39)35-21-22-37-27-38(24-23-36(37)26-35)42-19-9-15-31-11-6-7-18-41(31)42/h1-29H/i6D,7D,9D,11D,15D,18D,19D.
What are the key properties of 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?
2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 618.79 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 169039958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).