2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C47H28N4O — CID 163970848

IUPAC2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)ccc2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)nc1-c1ccccc1
InChIInChI=1S/C47H28N4O/c48-29-39-45(31-16-6-2-7-17-31)49-47(50-46(39)32-18-8-3-9-19-32)38-26-33(30-14-4-1-5-15-30)24-25-41(38)51-40-22-12-10-20-34(40)36-28-44-37(27-42(36)51)35-21-11-13-23-43(35)52-44/h1-28H
InChIKeyKMWBPMNPKUJVNN-UHFFFAOYSA-N
MW664.77 g/mol
LogP12.01
Rot. Bonds5

About 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163970848) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163970848
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)ccc2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)nc1-c1ccccc1
InChIInChI=1S/C47H28N4O/c48-29-39-45(31-16-6-2-7-17-31)49-47(50-46(39)32-18-8-3-9-19-32)38-26-33(30-14-4-1-5-15-30)24-25-41(38)51-40-22-12-10-20-34(40)36-28-44-37(27-42(36)51)35-21-11-13-23-43(35)52-44/h1-28H
InChIKeyKMWBPMNPKUJVNN-UHFFFAOYSA-N
XLogP12.01
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018
11-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 153460409
2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163636358
2-(4-carbazol-9-yl-3-phenylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163540972
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzofuro[3,2-b]carbazole
CID 163515985
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163722504
4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 155232240
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253111
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(2-carbazol-9-ylphenyl)benzonitrile
CID 129291049
9-[4-dibenzofuran-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-methylphenyl)carbazole
CID 155232493
2-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-[2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163963951
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 162486312

Frequently Asked Questions

What is the IUPAC name of 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 163970848) is 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)ccc2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)nc1-c1ccccc1.
What is the InChIKey of 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is KMWBPMNPKUJVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c48-29-39-45(31-16-6-2-7-17-31)49-47(50-46(39)32-18-8-3-9-19-32)38-26-33(30-14-4-1-5-15-30)24-25-41(38)51-40-22-12-10-20-34(40)36-28-44-37(27-42(36)51)35-21-11-13-23-43(35)52-44/h1-28H.
What are the key properties of 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 664.77 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163970848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).