9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole

C51H37N4S+ — CID 145077606

IUPAC9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
SMILESC1=CCC(C2=[NH+]C(c3cccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6c(-c8ccccc8)cccc67)ccc54)c3)NC(c3ccccc3)=N2)C=C1
InChIInChI=1S/C51H36N4S/c1-4-15-33(16-5-1)39-24-13-26-42-43-27-14-25-40(48(43)56-47(39)42)36-29-30-46-44(32-36)41-23-10-11-28-45(41)55(46)38-22-12-21-37(31-38)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35/h1-19,21-32,35,51H,20H2,(H,52,53,54)/p+1
InChIKeyZDOMBWBJMHLHIH-UHFFFAOYSA-O
MW737.95 g/mol
LogP11.15
Rot. Bonds6

About 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole

9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole (PubChem CID 145077606) has the molecular formula C51H37N4S+ and a molecular weight of 737.95 g/mol. Its IUPAC name is 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole.

Molecular Properties

Compound Name9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
PubChem CID145077606
Molecular FormulaC51H37N4S+
Molecular Weight737.95 g/mol
Exact Mass737.27
IUPAC Name9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
SMILESC1=CCC(C2=[NH+]C(c3cccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6c(-c8ccccc8)cccc67)ccc54)c3)NC(c3ccccc3)=N2)C=C1
InChIInChI=1S/C51H36N4S/c1-4-15-33(16-5-1)39-24-13-26-42-43-27-14-25-40(48(43)56-47(39)42)36-29-30-46-44(32-36)41-23-10-11-28-45(41)55(46)38-22-12-21-37(31-38)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35/h1-19,21-32,35,51H,20H2,(H,52,53,54)/p+1
InChIKeyZDOMBWBJMHLHIH-UHFFFAOYSA-O
XLogP11.15
TPSA43.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.95
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole with MolForge

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Related Compounds

3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677
3-[9-[3-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170076078
3-(6-phenyldibenzothiophen-4-yl)-9-triphenylen-2-ylcarbazole
CID 87156299
9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
5-[3-[2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 144947118
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
3,6-bis(9-phenylcarbazol-3-yl)-9-(6-phenyldibenzothiophen-4-yl)carbazole
CID 88594595
9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
CID 163895663
3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
methane;9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
CID 158753053
9-[3-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-3-dibenzofuran-4-yl-6-phenylcarbazole
CID 145067647
3-[2,6-bis(9-phenylcarbazol-3-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 58099686

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole?
The IUPAC name of 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole (CID 145077606) is 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole.
What is the SMILES notation for 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole?
The canonical SMILES for 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole is C1=CCC(C2=[NH+]C(c3cccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6c(-c8ccccc8)cccc67)ccc54)c3)NC(c3ccccc3)=N2)C=C1.
What is the InChIKey of 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole?
The InChIKey is ZDOMBWBJMHLHIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H36N4S/c1-4-15-33(16-5-1)39-24-13-26-42-43-27-14-25-40(48(43)56-47(39)42)36-29-30-46-44(32-36)41-23-10-11-28-45(41)55(46)38-22-12-21-37(31-38)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35/h1-19,21-32,35,51H,20H2,(H,52,53,54)/p+1.
What are the key properties of 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole?
9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole has a molecular weight of 737.95 g/mol, XLogP of 11.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole is sourced from PubChem (CID 145077606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).