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

C48H25N5OS — CID 170252912

IUPAC4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C48H25N5OS/c49-26-30-25-29(21-24-38(30)53-39-17-7-4-13-31(39)33-22-23-34-32-14-6-9-20-42(32)55-47(34)46(33)53)45-37(27-50)44(28-11-2-1-3-12-28)51-48(52-45)36-16-10-19-41-43(36)35-15-5-8-18-40(35)54-41/h1-25H
InChIKeyPNRUIQRNSGOBNF-UHFFFAOYSA-N
MW719.83 g/mol
LogP12.59
Rot. Bonds4

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

4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 170252912) has the molecular formula C48H25N5OS and a molecular weight of 719.83 g/mol. Its IUPAC name is 4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile
PubChem CID170252912
Molecular FormulaC48H25N5OS
Molecular Weight719.83 g/mol
Exact Mass719.18
IUPAC Name4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C48H25N5OS/c49-26-30-25-29(21-24-38(30)53-39-17-7-4-13-31(39)33-22-23-34-32-14-6-9-20-42(32)55-47(34)46(33)53)45-37(27-50)44(28-11-2-1-3-12-28)51-48(52-45)36-16-10-19-41-43(36)35-15-5-8-18-40(35)54-41/h1-25H
InChIKeyPNRUIQRNSGOBNF-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-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzothiophen-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253179
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]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252823
12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574969
12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946498
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]benzothiolo[3,2-b]indol-10-yl)-5-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)benzonitrile
CID 165046835
9-(4-dibenzofuran-1-yl-6-naphtho[1,2-b][1]benzothiol-2-yl-1,3,5-triazin-2-yl)carbazole
CID 146657971
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-phenyldibenzofuran-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 166496051
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018
4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149190181
2-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978542

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile (CID 170252912) is 4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile is N#Cc1cc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is PNRUIQRNSGOBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N5OS/c49-26-30-25-29(21-24-38(30)53-39-17-7-4-13-31(39)33-22-23-34-32-14-6-9-20-42(32)55-47(34)46(33)53)45-37(27-50)44(28-11-2-1-3-12-28)51-48(52-45)36-16-10-19-41-43(36)35-15-5-8-18-40(35)54-41/h1-25H.
What are the key properties of 4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile?
4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-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-a]carbazol-12-yl)-3-cyanophenyl]-2-dibenzofuran-1-yl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 170252912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).