4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile

C48H25N5OS — CID 170253179

IUPAC4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C48H25N5OS/c49-26-30-25-29(21-24-39(30)53-40-18-7-4-13-31(40)34-22-23-35-32-14-5-8-19-41(32)54-46(35)45(34)53)44-38(27-50)43(28-11-2-1-3-12-28)51-48(52-44)37-17-10-16-36-33-15-6-9-20-42(33)55-47(36)37/h1-25H
InChIKeyPJCHCYULPNAHIL-UHFFFAOYSA-N
MW719.83 g/mol
LogP12.59
Rot. Bonds4

About 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile

4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 170253179) has the molecular formula C48H25N5OS and a molecular weight of 719.83 g/mol. Its IUPAC name is 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile
PubChem CID170253179
Molecular FormulaC48H25N5OS
Molecular Weight719.83 g/mol
Exact Mass719.18
IUPAC Name4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C48H25N5OS/c49-26-30-25-29(21-24-39(30)53-40-18-7-4-13-31(40)34-22-23-35-32-14-5-8-19-41(32)54-46(35)45(34)53)44-38(27-50)43(28-11-2-1-3-12-28)51-48(52-44)37-17-10-16-36-33-15-6-9-20-42(33)55-47(36)37/h1-25H
InChIKeyPJCHCYULPNAHIL-UHFFFAOYSA-N
XLogP12.59
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252912
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253111
12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166953083
2-([1]benzofuro[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
CID 164955452
2-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(5-cyano-2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 170253811
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252823
3-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129299824
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
1-(4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534650
4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile
CID 167220304
12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 157438203
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile (CID 170253179) is 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile is N#Cc1cc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.
What is the InChIKey of 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is PJCHCYULPNAHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N5OS/c49-26-30-25-29(21-24-39(30)53-40-18-7-4-13-31(40)34-22-23-35-32-14-5-8-19-41(32)54-46(35)45(34)53)44-38(27-50)43(28-11-2-1-3-12-28)51-48(52-44)37-17-10-16-36-33-15-6-9-20-42(33)55-47(36)37/h1-25H.
What are the key properties of 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile?
4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 719.83 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 170253179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).