4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine

C49H30N6O — CID 142592787

IUPAC4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)nc5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H30N6O/c1-4-15-32(16-5-1)46-52-47(33-17-6-2-7-18-33)54-48(53-46)34-29-27-31(28-30-34)43-45-44(37-22-11-13-26-41(37)56-45)51-49(50-43)38-23-14-25-40-42(38)36-21-10-12-24-39(36)55(40)35-19-8-3-9-20-35/h1-30H
InChIKeyRXROGILDLKPAQX-UHFFFAOYSA-N
MW718.82 g/mol
LogP11.99
Rot. Bonds6

About 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142592787) has the molecular formula C49H30N6O and a molecular weight of 718.82 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID142592787
Molecular FormulaC49H30N6O
Molecular Weight718.82 g/mol
Exact Mass718.25
IUPAC Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)nc5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H30N6O/c1-4-15-32(16-5-1)46-52-47(33-17-6-2-7-18-33)54-48(53-46)34-29-27-31(28-30-34)43-45-44(37-22-11-13-26-41(37)56-45)51-49(50-43)38-23-14-25-40-42(38)36-21-10-12-24-39(36)55(40)35-19-8-3-9-20-35/h1-30H
InChIKeyRXROGILDLKPAQX-UHFFFAOYSA-N
XLogP11.99
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.82
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399083
4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-[9-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 162060085
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592796
4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130333967
2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146181682
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-phenylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 147552251
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 160819302
4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592678
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592740
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 122634799
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 160871138

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 142592787) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)nc5c4oc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is RXROGILDLKPAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N6O/c1-4-15-32(16-5-1)46-52-47(33-17-6-2-7-18-33)54-48(53-46)34-29-27-31(28-30-34)43-45-44(37-22-11-13-26-41(37)56-45)51-49(50-43)38-23-14-25-40-42(38)36-21-10-12-24-39(36)55(40)35-19-8-3-9-20-35/h1-30H.
What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 718.82 g/mol, XLogP of 11.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142592787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).