2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole

C51H40N4S — CID 139555157

IUPAC2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole
SMILESC1=CCCC(c2ccc(C3N=C(C4=CC5C(C=C4)c4ccccc4N5c4cccc5c4sc4ccccc45)NC(c4ccc(-c5ccccc5)cc4)N3)cc2)=C1
InChIInChI=1S/C51H40N4S/c1-3-12-33(13-4-1)35-22-26-37(27-23-35)49-52-50(38-28-24-36(25-29-38)34-14-5-2-6-15-34)54-51(53-49)39-30-31-41-40-16-7-9-19-44(40)55(46(41)32-39)45-20-11-18-43-42-17-8-10-21-47(42)56-48(43)45/h1-5,7-14,16-32,41,46,49-50,52H,6,15H2,(H,53,54)
InChIKeyZWQGABYRHKVCFF-UHFFFAOYSA-N
MW740.98 g/mol
LogP12.54
Rot. Bonds6

About 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole

2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole (PubChem CID 139555157) has the molecular formula C51H40N4S and a molecular weight of 740.98 g/mol. Its IUPAC name is 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole
PubChem CID139555157
Molecular FormulaC51H40N4S
Molecular Weight740.98 g/mol
Exact Mass740.30
IUPAC Name2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole
SMILESC1=CCCC(c2ccc(C3N=C(C4=CC5C(C=C4)c4ccccc4N5c4cccc5c4sc4ccccc45)NC(c4ccc(-c5ccccc5)cc4)N3)cc2)=C1
InChIInChI=1S/C51H40N4S/c1-3-12-33(13-4-1)35-22-26-37(27-23-35)49-52-50(38-28-24-36(25-29-38)34-14-5-2-6-15-34)54-51(53-49)39-30-31-41-40-16-7-9-19-44(40)55(46(41)32-39)45-20-11-18-43-42-17-8-10-21-47(42)56-48(43)45/h1-5,7-14,16-32,41,46,49-50,52H,6,15H2,(H,53,54)
InChIKeyZWQGABYRHKVCFF-UHFFFAOYSA-N
XLogP12.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 512.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole with MolForge

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Related Compounds

9-[8-[9-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole
CID 166962160
3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 145085132
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-4-yl-7,8-dihydrocarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 163576681
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
CID 163869835
2-(6-cyclohexa-1,3-dien-1-yl-2-dibenzothiophen-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-7-dibenzofuran-4-yl-9,9a-dihydro-4aH-carbazole
CID 163835095
7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole
CID 139569628
12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 170129661
9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-4-yl]-3,4-dihydrocarbazole
CID 166962970
9-[9-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]-4a,9a-dihydrocarbazole
CID 166962602
9-dibenzofuran-4-yl-2-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)carbazole
CID 163636411
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
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole?
The IUPAC name of 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole (CID 139555157) is 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole?
The canonical SMILES for 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole is C1=CCCC(c2ccc(C3N=C(C4=CC5C(C=C4)c4ccccc4N5c4cccc5c4sc4ccccc45)NC(c4ccc(-c5ccccc5)cc4)N3)cc2)=C1.
What is the InChIKey of 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole?
The InChIKey is ZWQGABYRHKVCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N4S/c1-3-12-33(13-4-1)35-22-26-37(27-23-35)49-52-50(38-28-24-36(25-29-38)34-14-5-2-6-15-34)54-51(53-49)39-30-31-41-40-16-7-9-19-44(40)55(46(41)32-39)45-20-11-18-43-42-17-8-10-21-47(42)56-48(43)45/h1-5,7-14,16-32,41,46,49-50,52H,6,15H2,(H,53,54).
What are the key properties of 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole?
2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole has a molecular weight of 740.98 g/mol, XLogP of 12.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 139555157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).