4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile

C48H25N5OS — CID 170252823

IUPAC4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C48H25N5OS/c49-26-31-22-29(18-20-39(31)53-40-15-7-4-12-32(40)35-24-37-34-14-6-9-17-44(34)55-45(37)25-41(35)53)47-38(27-50)46(28-10-2-1-3-11-28)51-48(52-47)30-19-21-43-36(23-30)33-13-5-8-16-42(33)54-43/h1-25H
InChIKeyGAHLSCDZCOZVQF-UHFFFAOYSA-N
MW719.83 g/mol
LogP12.59
Rot. Bonds4

About 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile

4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 170252823) has the molecular formula C48H25N5OS and a molecular weight of 719.83 g/mol. Its IUPAC name is 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
PubChem CID170252823
Molecular FormulaC48H25N5OS
Molecular Weight719.83 g/mol
Exact Mass719.18
IUPAC Name4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C48H25N5OS/c49-26-31-22-29(18-20-39(31)53-40-15-7-4-12-32(40)35-24-37-34-14-6-9-17-44(34)55-45(37)25-41(35)53)47-38(27-50)46(28-10-2-1-3-11-28)51-48(52-47)30-19-21-43-36(23-30)33-13-5-8-16-42(33)54-43/h1-25H
InChIKeyGAHLSCDZCOZVQF-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]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253111
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163722504
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-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253179
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163970848
1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155158751
11-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 147613320
2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163636358
7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129225008
2-dibenzofuran-2-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 122576020
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 163480042

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile (CID 170252823) is 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile is N#Cc1cc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is GAHLSCDZCOZVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N5OS/c49-26-31-22-29(18-20-39(31)53-40-15-7-4-12-32(40)35-24-37-34-14-6-9-17-44(34)55-45(37)25-41(35)53)47-38(27-50)46(28-10-2-1-3-11-28)51-48(52-47)30-19-21-43-36(23-30)33-13-5-8-16-42(33)54-43/h1-25H.
What are the key properties of 4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile?
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-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]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 170252823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).