11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole

C46H29N3O — CID 146541205

IUPAC11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4c5ccc5c4c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H29N3O/c1-4-13-31(14-5-1)39-29-40(48-46(47-39)33-15-6-2-7-16-33)32-25-23-30(24-26-32)35-20-12-21-36-37-27-28-42-43(45(37)50-44(35)36)38-19-10-11-22-41(38)49(42)34-17-8-3-9-18-34/h1-29H
InChIKeyQYSMFCCAYFBCLB-UHFFFAOYSA-N
MW639.76 g/mol
LogP12.14
Rot. Bonds5

About 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole (PubChem CID 146541205) has the molecular formula C46H29N3O and a molecular weight of 639.76 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
PubChem CID146541205
Molecular FormulaC46H29N3O
Molecular Weight639.76 g/mol
Exact Mass639.23
IUPAC Name11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4c5ccc5c4c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H29N3O/c1-4-13-31(14-5-1)39-29-40(48-46(47-39)33-15-6-2-7-16-33)32-25-23-30(24-26-32)35-20-12-21-36-37-27-28-42-43(45(37)50-44(35)36)38-19-10-11-22-41(38)49(42)34-17-8-3-9-18-34/h1-29H
InChIKeyQYSMFCCAYFBCLB-UHFFFAOYSA-N
XLogP12.14
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-(2,6-diphenylpyrimidin-4-yl)-3,5-diphenyl-[1]benzofuro[3,2-c]carbazole
CID 146543296
11-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146541208
11-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146543268
11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 153459569
3-dibenzofuran-3-yl-11-(4,6-diphenyl-2-pyridinyl)-5-phenyl-[1]benzofuro[3,2-c]carbazole;3-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole;3-dibenzofuran-4-yl-11-(4,6-diphenylpyrimidin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 159169194
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271
11-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-phenyl-[1]benzofuro[3,2-c]carbazole;11-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-phenyl-[1]benzofuro[3,2-c]carbazole;11-(2,6-diphenyl-4-pyridinyl)-5-(4-phenylphenyl)-[1]benzofuro[3,2-c]carbazole;11-(4,6-diphenyl-2-pyridinyl)-5-(3-phenylphenyl)-[1]benzofuro[3,2-c]carbazole;methane
CID 158075368
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-11-(1-phenylcarbazol-9-yl)-[1]benzofuro[3,2-c]carbazole
CID 171591577
17-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 147592306
4-[4-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 164736762
3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 122501655
6-(2,6-diphenyl-4-pyridinyl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(2,6-diphenylpyrimidin-4-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-phenyl-24-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 159641488

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole (CID 146541205) is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4c5ccc5c4c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?
The InChIKey is QYSMFCCAYFBCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O/c1-4-13-31(14-5-1)39-29-40(48-46(47-39)33-15-6-2-7-16-33)32-25-23-30(24-26-32)35-20-12-21-36-37-27-28-42-43(45(37)50-44(35)36)38-19-10-11-22-41(38)49(42)34-17-8-3-9-18-34/h1-29H.
What are the key properties of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole?
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 639.76 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 146541205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).