7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde

C46H29N3O — CID 139518044

IUPAC7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde
SMILESO=Cc1ccc2c3ccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)cc3c3ccccc3c2c1
InChIInChI=1S/C46H29N3O/c50-29-30-21-23-40-41-24-22-36(28-43(41)39-20-8-7-19-38(39)42(40)25-30)34-16-9-15-33(26-34)35-17-10-18-37(27-35)46-48-44(31-11-3-1-4-12-31)47-45(49-46)32-13-5-2-6-14-32/h1-29H
InChIKeyGGQSZHKCBVXCCB-UHFFFAOYSA-N
MW639.76 g/mol
LogP11.48
Rot. Bonds6

About 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde

7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde (PubChem CID 139518044) has the molecular formula C46H29N3O and a molecular weight of 639.76 g/mol. Its IUPAC name is 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde.

Molecular Properties

Compound Name7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde
PubChem CID139518044
Molecular FormulaC46H29N3O
Molecular Weight639.76 g/mol
Exact Mass639.23
IUPAC Name7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde
SMILESO=Cc1ccc2c3ccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)cc3c3ccccc3c2c1
InChIInChI=1S/C46H29N3O/c50-29-30-21-23-40-41-24-22-36(28-43(41)39-20-8-7-19-38(39)42(40)25-30)34-16-9-15-33(26-34)35-17-10-18-37(27-35)46-48-44(31-11-3-1-4-12-31)47-45(49-46)32-13-5-2-6-14-32/h1-29H
InChIKeyGGQSZHKCBVXCCB-UHFFFAOYSA-N
XLogP11.48
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
2-[3,5-di(triphenylen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150891
2-(4-fluorophenyl)-4-(4-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545355
2,4-dipyridin-4-yl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 118014097
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
2-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167167384
4-triphenylen-2-ylbenzaldehyde
CID 58078284
2-[10-(3-dibenzofuran-2-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 166925660

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde?
The IUPAC name of 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde (CID 139518044) is 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde.
What is the SMILES notation for 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde?
The canonical SMILES for 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde is O=Cc1ccc2c3ccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)cc3c3ccccc3c2c1.
What is the InChIKey of 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde?
The InChIKey is GGQSZHKCBVXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O/c50-29-30-21-23-40-41-24-22-36(28-43(41)39-20-8-7-19-38(39)42(40)25-30)34-16-9-15-33(26-34)35-17-10-18-37(27-35)46-48-44(31-11-3-1-4-12-31)47-45(49-46)32-13-5-2-6-14-32/h1-29H.
What are the key properties of 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde?
7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde has a molecular weight of 639.76 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylene-2-carbaldehyde is sourced from PubChem (CID 139518044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).