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

C46H28N4O — CID 177271432

IUPAC4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2-c2nc(-n3c4ccccc4c4ccccc43)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C46H28N4O/c1-2-14-29(15-3-1)30-26-27-41-36(28-30)33-18-6-9-21-37(33)49(41)40-24-12-7-19-34(40)45-47-43-35-20-8-13-25-42(35)51-44(43)46(48-45)50-38-22-10-4-16-31(38)32-17-5-11-23-39(32)50/h1-28H
InChIKeyMRUMXDXESRNXCY-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.90
Rot. Bonds4

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

4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 177271432) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID177271432
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2-c2nc(-n3c4ccccc4c4ccccc43)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C46H28N4O/c1-2-14-29(15-3-1)30-26-27-41-36(28-30)33-18-6-9-21-37(33)49(41)40-24-12-7-19-34(40)45-47-43-35-20-8-13-25-42(35)51-44(43)46(48-45)50-38-22-10-4-16-31(38)32-17-5-11-23-39(32)50/h1-28H
InChIKeyMRUMXDXESRNXCY-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

4-(2-carbazol-9-ylphenyl)-2-(3,6-diphenylcarbazol-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271581
4-carbazol-9-yl-2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170529283
3-dibenzofuran-2-yl-9-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164956340
3-dibenzofuran-3-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 165007385
2-phenyl-5-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 164965431
3-dibenzofuran-1-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-dibenzofuran-1-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzofuran-1-yl-9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 165084980
9-(2-dibenzofuran-4-ylphenyl)-3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazole
CID 118149283
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
3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-4-yl)carbazole
CID 170080874
4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258631
2-[2-carbazol-9-yl-5-(2,6-diphenyl-4-pyridinyl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 162781026
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylcarbazole
CID 167032287

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 177271432) is 4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2-c2nc(-n3c4ccccc4c4ccccc43)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MRUMXDXESRNXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-2-14-29(15-3-1)30-26-27-41-36(28-30)33-18-6-9-21-37(33)49(41)40-24-12-7-19-34(40)45-47-43-35-20-8-13-25-42(35)51-44(43)46(48-45)50-38-22-10-4-16-31(38)32-17-5-11-23-39(32)50/h1-28H.
What are the key properties of 4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
4-carbazol-9-yl-2-[2-(3-phenylcarbazol-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-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 177271432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).