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

C49H32N6O — CID 142592733

IUPAC2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(C3=NC(c4nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)nc5c4oc4ccccc45)=NC(c4ccccc4)N3)c2)cc1
InChIInChI=1S/C49H32N6O/c1-4-16-31(17-5-1)33-20-14-21-34(30-33)47-52-46(32-18-6-2-7-19-32)53-49(54-47)44-45-43(37-25-11-13-29-41(37)56-45)50-48(51-44)38-26-15-28-40-42(38)36-24-10-12-27-39(36)55(40)35-22-8-3-9-23-35/h1-30,46H,(H,52,53,54)
InChIKeyIOWGKWWSJSLBKX-UHFFFAOYSA-N
MW720.84 g/mol
LogP11.30
Rot. Bonds6

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

2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142592733) has the molecular formula C49H32N6O and a molecular weight of 720.84 g/mol. Its IUPAC name is 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID142592733
Molecular FormulaC49H32N6O
Molecular Weight720.84 g/mol
Exact Mass720.26
IUPAC Name2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(C3=NC(c4nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)nc5c4oc4ccccc45)=NC(c4ccccc4)N3)c2)cc1
InChIInChI=1S/C49H32N6O/c1-4-16-31(17-5-1)33-20-14-21-34(30-33)47-52-46(32-18-6-2-7-19-32)53-49(54-47)44-45-43(37-25-11-13-29-41(37)56-45)50-48(51-44)38-26-15-28-40-42(38)36-24-10-12-27-39(36)55(40)35-22-8-3-9-23-35/h1-30,46H,(H,52,53,54)
InChIKeyIOWGKWWSJSLBKX-UHFFFAOYSA-N
XLogP11.30
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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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
9-[3-[6-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]carbazole
CID 136598017
3-[9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 162698987
3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 138513984
3-dibenzofuran-4-yl-9-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]carbazole
CID 170137075
4-dibenzofuran-1-yl-9-[4-[2-[4-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 167032127
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
5-[3-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 155002339
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-phenyl-6-[3-(9-phenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606257
9-[3-[4-[2-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole
CID 137128475
11-[3-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 144956755

Frequently Asked Questions

What is the IUPAC name of 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 142592733) is 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(C3=NC(c4nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)nc5c4oc4ccccc45)=NC(c4ccccc4)N3)c2)cc1.
What is the InChIKey of 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IOWGKWWSJSLBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N6O/c1-4-16-31(17-5-1)33-20-14-21-34(30-33)47-52-46(32-18-6-2-7-19-32)53-49(54-47)44-45-43(37-25-11-13-29-41(37)56-45)50-48(51-44)38-26-15-28-40-42(38)36-24-10-12-27-39(36)55(40)35-22-8-3-9-23-35/h1-30,46H,(H,52,53,54).
What are the key properties of 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 720.84 g/mol, XLogP of 11.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenylcarbazol-4-yl)-4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142592733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).