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

C48H25N5OS — CID 170253111

IUPAC4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C48H25N5OS/c49-26-30-23-29(21-22-38(30)53-39-17-7-4-13-31(39)35-24-36-32-14-5-8-18-41(32)54-42(36)25-40(35)53)47-37(27-50)46(28-11-2-1-3-12-28)51-48(52-47)34-16-10-20-44-45(34)33-15-6-9-19-43(33)55-44/h1-25H
InChIKeyZFZVQQPZLVMVIQ-UHFFFAOYSA-N
MW719.83 g/mol
LogP12.59
Rot. Bonds4

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

4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 170253111) has the molecular formula C48H25N5OS and a molecular weight of 719.83 g/mol. Its IUPAC name is 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile
PubChem CID170253111
Molecular FormulaC48H25N5OS
Molecular Weight719.83 g/mol
Exact Mass719.18
IUPAC Name4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C48H25N5OS/c49-26-30-23-29(21-22-38(30)53-39-17-7-4-13-31(39)35-24-36-32-14-5-8-18-41(32)54-42(36)25-40(35)53)47-37(27-50)46(28-11-2-1-3-12-28)51-48(52-47)34-16-10-20-44-45(34)33-15-6-9-19-43(33)55-44/h1-25H
InChIKeyZFZVQQPZLVMVIQ-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-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252823
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]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
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163722504
5-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 167347934
2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163636358
5-[3-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 167347352
12-[2-(4-carbazol-9-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166700694
11-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
CID 155160182
5-[1-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 164714559

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile (CID 170253111) is 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile is N#Cc1cc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13.
What is the InChIKey of 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is ZFZVQQPZLVMVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N5OS/c49-26-30-23-29(21-22-38(30)53-39-17-7-4-13-31(39)35-24-36-32-14-5-8-18-41(32)54-42(36)25-40(35)53)47-37(27-50)46(28-11-2-1-3-12-28)51-48(52-47)34-16-10-20-44-45(34)33-15-6-9-19-43(33)55-44/h1-25H.
What are the key properties of 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile?
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-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]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 170253111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).