2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine

C27H16ClN3O — CID 168953715

IUPAC2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4nc(Cl)nc(-c5ccc(-c6ccccc6)cc5)n4)cccc32)c1[2H]
InChIInChI=1S/C27H16ClN3O/c28-27-30-25(19-15-13-18(14-16-19)17-7-2-1-3-8-17)29-26(31-27)22-11-6-10-21-20-9-4-5-12-23(20)32-24(21)22/h1-16H/i4D,5D,9D,12D
InChIKeyKHLVIGHRZOIDPK-KAALPDPBSA-N
MW437.92 g/mol
LogP7.43
Rot. Bonds3

About 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine

2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine (PubChem CID 168953715) has the molecular formula C27H16ClN3O and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine
PubChem CID168953715
Molecular FormulaC27H16ClN3O
Molecular Weight437.92 g/mol
Exact Mass437.12
IUPAC Name2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4nc(Cl)nc(-c5ccc(-c6ccccc6)cc5)n4)cccc32)c1[2H]
InChIInChI=1S/C27H16ClN3O/c28-27-30-25(19-15-13-18(14-16-19)17-7-2-1-3-8-17)29-26(31-27)22-11-6-10-21-20-9-4-5-12-23(20)32-24(21)22/h1-16H/i4D,5D,9D,12D
InChIKeyKHLVIGHRZOIDPK-KAALPDPBSA-N
XLogP7.43
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749068
2-chloro-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138505665
2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 168770647
2-chloro-4-phenyl-6-(9-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155096858
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942421
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942555
2-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168770038
2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 164797297
2-dibenzofuran-4-yl-4-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770330
2-(8-chlorodibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146651147
2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168769980
2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769914

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine (CID 168953715) is 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c(-c4nc(Cl)nc(-c5ccc(-c6ccccc6)cc5)n4)cccc32)c1[2H].
What is the InChIKey of 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine?
The InChIKey is KHLVIGHRZOIDPK-KAALPDPBSA-N. The full InChI is InChI=1S/C27H16ClN3O/c28-27-30-25(19-15-13-18(14-16-19)17-7-2-1-3-8-17)29-26(31-27)22-11-6-10-21-20-9-4-5-12-23(20)32-24(21)22/h1-16H/i4D,5D,9D,12D.
What are the key properties of 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine?
2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine has a molecular weight of 437.92 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 168953715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).