2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine

C45H29N3O — CID 168748627

IUPAC2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c(-c5c([2H])c([2H])c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c([2H])c5[2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-4-10-30(11-5-1)32-16-20-35(21-17-32)44-46-43(34-14-8-3-9-15-34)47-45(48-44)36-22-18-33(19-23-36)38-25-27-40-39-26-24-37(31-12-6-2-7-13-31)28-41(39)49-42(40)29-38/h1-29H/i2D,6D,7D,12D,13D,18D,19D,22D,23D,24D,25D,26D,27D,28D,29D
InChIKeyQPCDZAZWKFXVIQ-NNNDQIMGSA-N
MW642.84 g/mol
LogP11.77
Rot. Bonds6

About 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine

2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine (PubChem CID 168748627) has the molecular formula C45H29N3O and a molecular weight of 642.84 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
PubChem CID168748627
Molecular FormulaC45H29N3O
Molecular Weight642.84 g/mol
Exact Mass642.33
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c(-c5c([2H])c([2H])c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c([2H])c5[2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-4-10-30(11-5-1)32-16-20-35(21-17-32)44-46-43(34-14-8-3-9-15-34)47-45(48-44)36-22-18-33(19-23-36)38-25-27-40-39-26-24-37(31-12-6-2-7-13-31)28-41(39)49-42(40)29-38/h1-29H/i2D,6D,7D,12D,13D,18D,19D,22D,23D,24D,25D,26D,27D,28D,29D
InChIKeyQPCDZAZWKFXVIQ-NNNDQIMGSA-N
XLogP11.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine with MolForge

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Related Compounds

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-[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-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749093
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-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748973
2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177107440
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749025
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
CID 176831351
2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 176767414
1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
CID 168748669
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine (CID 168748627) is 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c(-c5c([2H])c([2H])c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)c([2H])c5[2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H].
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine?
The InChIKey is QPCDZAZWKFXVIQ-NNNDQIMGSA-N. The full InChI is InChI=1S/C45H29N3O/c1-4-10-30(11-5-1)32-16-20-35(21-17-32)44-46-43(34-14-8-3-9-15-34)47-45(48-44)36-22-18-33(19-23-36)38-25-27-40-39-26-24-37(31-12-6-2-7-13-31)28-41(39)49-42(40)29-38/h1-29H/i2D,6D,7D,12D,13D,18D,19D,22D,23D,24D,25D,26D,27D,28D,29D.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine?
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine has a molecular weight of 642.84 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 168748627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).