2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C48H32N4O — CID 164959065

IUPAC2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC12C=CC=CC1c1c(ccc3c1oc1ccccc13)N2c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c(-c2ccccc2)c1
InChIInChI=1S/C48H32N4O/c1-48-28-14-13-22-40(48)43-41(27-26-36-35-21-11-12-23-42(35)53-46(36)43)52(48)34-24-25-37(38(29-34)31-15-5-2-6-16-31)47-50-44(32-17-7-3-8-18-32)39(30-49)45(51-47)33-19-9-4-10-20-33/h2-29,40H,1H3
InChIKeyBONSQDRSUFSUKF-UHFFFAOYSA-N
MW680.81 g/mol
LogP12.04
Rot. Bonds5

About 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 164959065) has the molecular formula C48H32N4O and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID164959065
Molecular FormulaC48H32N4O
Molecular Weight680.81 g/mol
Exact Mass680.26
IUPAC Name2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC12C=CC=CC1c1c(ccc3c1oc1ccccc13)N2c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c(-c2ccccc2)c1
InChIInChI=1S/C48H32N4O/c1-48-28-14-13-22-40(48)43-41(27-26-36-35-21-11-12-23-42(35)53-46(36)43)52(48)34-24-25-37(38(29-34)31-15-5-2-6-16-31)47-50-44(32-17-7-3-8-18-32)39(30-49)45(51-47)33-19-9-4-10-20-33/h2-29,40H,1H3
InChIKeyBONSQDRSUFSUKF-UHFFFAOYSA-N
XLogP12.04
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-diphenyl-2-[1-(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)dibenzofuran-4-yl]pyrimidine-5-carbonitrile
CID 155159159
2-[4-(5-carbazol-9-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159213
12-[2-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163666254
2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159779
2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155158885
2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159781
4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253179
2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155158891
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163970848
2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159224
2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163636358
2-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(5-cyano-2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 170253811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 164959065) is 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is CC12C=CC=CC1c1c(ccc3c1oc1ccccc13)N2c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c(-c2ccccc2)c1.
What is the InChIKey of 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is BONSQDRSUFSUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O/c1-48-28-14-13-22-40(48)43-41(27-26-36-35-21-11-12-23-42(35)53-46(36)43)52(48)34-24-25-37(38(29-34)31-15-5-2-6-16-31)47-50-44(32-17-7-3-8-18-32)39(30-49)45(51-47)33-19-9-4-10-20-33/h2-29,40H,1H3.
What are the key properties of 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 680.81 g/mol, XLogP of 12.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4a-methyl-12cH-[1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 164959065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).