4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole

C51H36N4S — CID 139556427

IUPAC4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
SMILESC1=CC(C2=NC(c3cccc(-c4cccc5c4c4ccccc4n5-c4ccc5sc6ccccc6c5c4)c3)N=C(c3ccccc3-c3ccccc3)N2)=CCC1
InChIInChI=1S/C51H36N4S/c1-3-15-33(16-4-1)38-21-7-8-23-41(38)51-53-49(34-17-5-2-6-18-34)52-50(54-51)36-20-13-19-35(31-36)39-25-14-27-45-48(39)42-24-9-11-26-44(42)55(45)37-29-30-47-43(32-37)40-22-10-12-28-46(40)56-47/h1,3-5,7-32,50H,2,6H2,(H,52,53,54)
InChIKeyYZFVOOFMIJFHDG-UHFFFAOYSA-N
MW736.94 g/mol
LogP13.21
Rot. Bonds6

About 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole

4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole (PubChem CID 139556427) has the molecular formula C51H36N4S and a molecular weight of 736.94 g/mol. Its IUPAC name is 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
PubChem CID139556427
Molecular FormulaC51H36N4S
Molecular Weight736.94 g/mol
Exact Mass736.27
IUPAC Name4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
SMILESC1=CC(C2=NC(c3cccc(-c4cccc5c4c4ccccc4n5-c4ccc5sc6ccccc6c5c4)c3)N=C(c3ccccc3-c3ccccc3)N2)=CCC1
InChIInChI=1S/C51H36N4S/c1-3-15-33(16-4-1)38-21-7-8-23-41(38)51-53-49(34-17-5-2-6-18-34)52-50(54-51)36-20-13-19-35(31-36)39-25-14-27-45-48(39)42-24-9-11-26-44(42)55(45)37-29-30-47-43(32-37)40-22-10-12-28-46(40)56-47/h1,3-5,7-32,50H,2,6H2,(H,52,53,54)
InChIKeyYZFVOOFMIJFHDG-UHFFFAOYSA-N
XLogP13.21
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole with MolForge

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Related Compounds

4-[8-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163594351
2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
CID 167044861
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenylcarbazole
CID 163988724
9-(9-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170688535
9-dibenzothiophen-2-yl-4-[4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydropyrimidin-4-yl]phenyl]carbazole
CID 139556148
4-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 121244792
9-dibenzothiophen-2-yl-3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylcarbazole
CID 170072891
3-(9-dibenzothiophen-2-ylcarbazol-4-yl)-9-(3-phenylphenyl)carbazole
CID 165386154
14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene
CID 134603667
9-dibenzothiophen-2-yl-4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 139556307
3-(9-dibenzothiophen-2-ylcarbazol-4-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167196056
9-dibenzothiophen-2-yl-5-phenyl-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170072885

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole (CID 139556427) is 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole is C1=CC(C2=NC(c3cccc(-c4cccc5c4c4ccccc4n5-c4ccc5sc6ccccc6c5c4)c3)N=C(c3ccccc3-c3ccccc3)N2)=CCC1.
What is the InChIKey of 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole?
The InChIKey is YZFVOOFMIJFHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4S/c1-3-15-33(16-4-1)38-21-7-8-23-41(38)51-53-49(34-17-5-2-6-18-34)52-50(54-51)36-20-13-19-35(31-36)39-25-14-27-45-48(39)42-24-9-11-26-44(42)55(45)37-29-30-47-43(32-37)40-22-10-12-28-46(40)56-47/h1,3-5,7-32,50H,2,6H2,(H,52,53,54).
What are the key properties of 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole?
4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole has a molecular weight of 736.94 g/mol, XLogP of 13.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 139556427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).