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

C55H34N6O — CID 163455374

IUPAC4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc6c5oc5ccccc56)cc4)cc3)n2)cc1
InChIInChI=1S/C55H34N6O/c1-4-14-38(15-5-1)52-58-53(39-16-6-2-7-17-39)60-54(59-52)40-30-26-36(27-31-40)35-24-28-37(29-25-35)49-51-50(44-21-11-13-23-48(44)62-51)57-55(56-49)41-32-33-47-45(34-41)43-20-10-12-22-46(43)61(47)42-18-8-3-9-19-42/h1-34H
InChIKeyBJZYNJCVKKXHMJ-UHFFFAOYSA-N
MW794.92 g/mol
LogP13.66
Rot. Bonds7

About 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

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 (PubChem CID 163455374) has the molecular formula C55H34N6O and a molecular weight of 794.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163455374
Molecular FormulaC55H34N6O
Molecular Weight794.92 g/mol
Exact Mass794.28
IUPAC Name4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc6c5oc5ccccc56)cc4)cc3)n2)cc1
InChIInChI=1S/C55H34N6O/c1-4-14-38(15-5-1)52-58-53(39-16-6-2-7-17-39)60-54(59-52)40-30-26-36(27-31-40)35-24-28-37(29-25-35)49-51-50(44-21-11-13-23-48(44)62-51)57-55(56-49)41-32-33-47-45(34-41)43-20-10-12-22-46(43)61(47)42-18-8-3-9-19-42/h1-34H
InChIKeyBJZYNJCVKKXHMJ-UHFFFAOYSA-N
XLogP13.66
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.92
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592812
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118232398
4,8-diphenyl-2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 167047673
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
2-phenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142551150
4-phenyl-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978793
8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
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
2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 164569482
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 122628602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)nc6c5oc5ccccc56)cc4)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is BJZYNJCVKKXHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N6O/c1-4-14-38(15-5-1)52-58-53(39-16-6-2-7-17-39)60-54(59-52)40-30-26-36(27-31-40)35-24-28-37(29-25-35)49-51-50(44-21-11-13-23-48(44)62-51)57-55(56-49)41-32-33-47-45(34-41)43-20-10-12-22-46(43)61(47)42-18-8-3-9-19-42/h1-34H.
What are the key properties of 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?
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 has a molecular weight of 794.92 g/mol, XLogP of 13.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163455374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).