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

C46H25N5OS — CID 155158751

IUPAC1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C46H25N5OS/c47-26-29-23-37(51-35-20-10-7-17-30(35)33-24-34-31-18-9-12-22-39(31)53-40(34)25-36(33)51)42-32-19-8-11-21-38(32)52-43(42)41(29)46-49-44(27-13-3-1-4-14-27)48-45(50-46)28-15-5-2-6-16-28/h1-25H
InChIKeySKJAZDUNZHNWFY-UHFFFAOYSA-N
MW695.81 g/mol
LogP12.11
Rot. Bonds4

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

1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 155158751) has the molecular formula C46H25N5OS and a molecular weight of 695.81 g/mol. Its IUPAC name is 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
PubChem CID155158751
Molecular FormulaC46H25N5OS
Molecular Weight695.81 g/mol
Exact Mass695.18
IUPAC Name1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C46H25N5OS/c47-26-29-23-37(51-35-20-10-7-17-30(35)33-24-34-31-18-9-12-22-39(31)53-40(34)25-36(33)51)42-32-19-8-11-21-38(32)52-43(42)41(29)46-49-44(27-13-3-1-4-14-27)48-45(50-46)28-15-5-2-6-16-28/h1-25H
InChIKeySKJAZDUNZHNWFY-UHFFFAOYSA-N
XLogP12.11
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-3-carbonitrile
CID 155158816
4-(2-dibenzothiophen-2-yl-7-phenylindolo[2,3-b]carbazol-5-yl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-carbonitrile
CID 155160105
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-3-carbonitrile
CID 155159717
1-(5-carbazol-9-yl-12-phenylindolo[2,3-a]carbazol-11-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155159110
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252823
1-(6,12-diphenylindolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155159730
4-([1]benzofuro[2,3-a]carbazol-12-yl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-carbonitrile
CID 155158759
1-(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)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155159131
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-carbonitrile
CID 155159726
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyldibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole
CID 155158601
2-dibenzothiophen-2-yl-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-11-phenylindolo[3,2-b]carbazole
CID 155159974

Frequently Asked Questions

What is the IUPAC name of 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile (CID 155158751) is 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile is N#Cc1cc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is SKJAZDUNZHNWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N5OS/c47-26-29-23-37(51-35-20-10-7-17-30(35)33-24-34-31-18-9-12-22-39(31)53-40(34)25-36(33)51)42-32-19-8-11-21-38(32)52-43(42)41(29)46-49-44(27-13-3-1-4-14-27)48-45(50-46)28-15-5-2-6-16-28/h1-25H.
What are the key properties of 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?
1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 695.81 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 155158751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).