2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine

C58H35N9O — CID 134399083

IUPAC2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3nc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4oc5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c4n3)n2)cc1
InChIInChI=1S/C58H35N9O/c1-6-19-36(20-7-1)52-61-53(37-21-8-2-9-22-37)64-56(63-52)50-51-49(59-57(60-50)58-65-54(38-23-10-3-11-24-38)62-55(66-58)39-25-12-4-13-26-39)44-35-40(33-34-47(44)68-51)42-30-18-32-46-48(42)43-29-16-17-31-45(43)67(46)41-27-14-5-15-28-41/h1-35H
InChIKeyJRYCPJIKHDXPRE-UHFFFAOYSA-N
MW873.98 g/mol
LogP13.51
Rot. Bonds8

About 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine

2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134399083) has the molecular formula C58H35N9O and a molecular weight of 873.98 g/mol. Its IUPAC name is 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134399083
Molecular FormulaC58H35N9O
Molecular Weight873.98 g/mol
Exact Mass873.30
IUPAC Name2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3nc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4oc5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c4n3)n2)cc1
InChIInChI=1S/C58H35N9O/c1-6-19-36(20-7-1)52-61-53(37-21-8-2-9-22-37)64-56(63-52)50-51-49(59-57(60-50)58-65-54(38-23-10-3-11-24-38)62-55(66-58)39-25-12-4-13-26-39)44-35-40(33-34-47(44)68-51)42-30-18-32-46-48(42)43-29-16-17-31-45(43)67(46)41-27-14-5-15-28-41/h1-35H
InChIKeyJRYCPJIKHDXPRE-UHFFFAOYSA-N
XLogP13.51
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.98
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 154602275
4-dibenzofuran-2-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 176837796
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-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 168767945
9-phenyl-4-[8-[4-phenyl-6-[6-(9-phenylcarbazol-4-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
CID 139342719
8-(8-carbazol-9-yldibenzofuran-1-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148990639
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146181682
boranuide;4-[3-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 159052403
8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
2-phenyl-6-[3-(9-phenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606257

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 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) is 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3nc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4oc5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5c4n3)n2)cc1.
What is the InChIKey of 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is JRYCPJIKHDXPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N9O/c1-6-19-36(20-7-1)52-61-53(37-21-8-2-9-22-37)64-56(63-52)50-51-49(59-57(60-50)58-65-54(38-23-10-3-11-24-38)62-55(66-58)39-25-12-4-13-26-39)44-35-40(33-34-47(44)68-51)42-30-18-32-46-48(42)43-29-16-17-31-45(43)67(46)41-27-14-5-15-28-41/h1-35H.
What are the key properties of 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine?
2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 873.98 g/mol, XLogP of 13.51, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134399083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).