3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile

C52H33N5OS — CID 166962442

IUPAC3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile
SMILESN#Cc1cccc(C2=NC(c3ccc4c(c3)sc3ccc(-c5ccc6c(c5)oc5ccc(-n7c8ccccc8c8ccccc87)cc56)cc34)NC(c3ccccc3)N2)c1
InChIInChI=1S/C52H33N5OS/c53-30-31-9-8-12-35(25-31)51-54-50(32-10-2-1-3-11-32)55-52(56-51)36-18-22-41-43-26-33(19-24-48(43)59-49(41)28-36)34-17-21-40-42-29-37(20-23-46(42)58-47(40)27-34)57-44-15-6-4-13-38(44)39-14-5-7-16-45(39)57/h1-29,50,52,55H,(H,54,56)
InChIKeyWZCKWOQGSOCOIX-UHFFFAOYSA-N
MW775.94 g/mol
LogP12.93
Rot. Bonds5

About 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile

3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile (PubChem CID 166962442) has the molecular formula C52H33N5OS and a molecular weight of 775.94 g/mol. Its IUPAC name is 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile
PubChem CID166962442
Molecular FormulaC52H33N5OS
Molecular Weight775.94 g/mol
Exact Mass775.24
IUPAC Name3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile
SMILESN#Cc1cccc(C2=NC(c3ccc4c(c3)sc3ccc(-c5ccc6c(c5)oc5ccc(-n7c8ccccc8c8ccccc87)cc56)cc34)NC(c3ccccc3)N2)c1
InChIInChI=1S/C52H33N5OS/c53-30-31-9-8-12-35(25-31)51-54-50(32-10-2-1-3-11-32)55-52(56-51)36-18-22-41-43-26-33(19-24-48(43)59-49(41)28-36)34-17-21-40-42-29-37(20-23-46(42)58-47(40)27-34)57-44-15-6-4-13-38(44)39-14-5-7-16-45(39)57/h1-29,50,52,55H,(H,54,56)
InChIKeyWZCKWOQGSOCOIX-UHFFFAOYSA-N
XLogP12.93
TPSA78.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.94
LogP ≤ 512.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile with MolForge

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Related Compounds

9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
CID 166962552
9-[16-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-yl]carbazole
CID 146664854
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 166961997
9-[8-[8-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole
CID 166962316
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-yl]carbazole
CID 166962389
3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 145064186
4-dibenzothiophen-3-yl-2-[4-(7-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029334
3-(8-carbazol-9-yldibenzofuran-2-yl)benzonitrile
CID 122575991
9-[7-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzothiophen-2-yl]carbazole
CID 169010720
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109
2-[8-(8-carbazol-9-yldibenzothiophen-3-yl)dibenzothiophen-3-yl]-4-phenyl-1,2-dihydro-[1]benzofuro[2,3-d]pyrimidine
CID 166962810
9-[6-[8-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzofuran-2-yl]carbazole
CID 163673549

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile?
The IUPAC name of 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile (CID 166962442) is 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile?
The canonical SMILES for 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile is N#Cc1cccc(C2=NC(c3ccc4c(c3)sc3ccc(-c5ccc6c(c5)oc5ccc(-n7c8ccccc8c8ccccc87)cc56)cc34)NC(c3ccccc3)N2)c1.
What is the InChIKey of 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile?
The InChIKey is WZCKWOQGSOCOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5OS/c53-30-31-9-8-12-35(25-31)51-54-50(32-10-2-1-3-11-32)55-52(56-51)36-18-22-41-43-26-33(19-24-48(43)59-49(41)28-36)34-17-21-40-42-29-37(20-23-46(42)58-47(40)27-34)57-44-15-6-4-13-38(44)39-14-5-7-16-45(39)57/h1-29,50,52,55H,(H,54,56).
What are the key properties of 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile?
3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile has a molecular weight of 775.94 g/mol, XLogP of 12.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-(8-carbazol-9-yldibenzofuran-3-yl)dibenzothiophen-3-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]benzonitrile is sourced from PubChem (CID 166962442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).