4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine

C46H28N4O — CID 126550768

IUPAC4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc(-c7ncnc8c7oc7ccccc78)cc6)c5c4)cc32)cc1
InChIInChI=1S/C46H28N4O/c1-2-10-32(11-3-1)49-39-15-7-4-12-34(39)36-24-20-30(26-41(36)49)31-21-25-37-35-13-5-8-16-40(35)50(42(37)27-31)33-22-18-29(19-23-33)44-46-45(48-28-47-44)38-14-6-9-17-43(38)51-46/h1-28H
InChIKeyNHJSBPXVEPIMGO-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.90
Rot. Bonds4

About 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine

4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 126550768) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID126550768
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc(-c7ncnc8c7oc7ccccc78)cc6)c5c4)cc32)cc1
InChIInChI=1S/C46H28N4O/c1-2-10-32(11-3-1)49-39-15-7-4-12-34(39)36-24-20-30(26-41(36)49)31-21-25-37-35-13-5-8-16-40(35)50(42(37)27-31)33-22-18-29(19-23-33)44-46-45(48-28-47-44)38-14-6-9-17-43(38)51-46/h1-28H
InChIKeyNHJSBPXVEPIMGO-UHFFFAOYSA-N
XLogP11.90
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-dibenzofuran-4-yl-4-[4-[3-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 135163814
4-methyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 145257771
8-(4-carbazol-9-ylphenyl)-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 135163792
4-[3-(3-carbazol-9-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578602
4-[3-(3-carbazol-9-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485295
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 158617353
8-carbazol-9-yl-4-[3-[5-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 135163806
4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 157309657
4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-7-[3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 168826473
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-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-8-[3-(3-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 168826475
2-phenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142551150

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 126550768) is 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc(-c7ncnc8c7oc7ccccc78)cc6)c5c4)cc32)cc1.
What is the InChIKey of 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is NHJSBPXVEPIMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-2-10-32(11-3-1)49-39-15-7-4-12-34(39)36-24-20-30(26-41(36)49)31-21-25-37-35-13-5-8-16-40(35)50(42(37)27-31)33-22-18-29(19-23-33)44-46-45(48-28-47-44)38-14-6-9-17-43(38)51-46/h1-28H.
What are the key properties of 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 652.76 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 126550768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).