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

C45H34N4OS — CID 163835095

IUPAC2-(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
SMILESC1=CCCC(C2=NC(C3=CC4Nc5cc(-c6cccc7c6oc6ccccc67)ccc5C4C=C3)NC(c3cccc4sc5ccccc5c34)N2)=C1
InChIInChI=1S/C45H34N4OS/c1-2-10-26(11-3-1)43-47-44(49-45(48-43)35-16-9-19-40-41(35)34-13-5-7-18-39(34)51-40)28-21-23-31-30-22-20-27(24-36(30)46-37(31)25-28)29-14-8-15-33-32-12-4-6-17-38(32)50-42(29)33/h1-2,4-10,12-25,31,37,44-46,49H,3,11H2,(H,47,48)
InChIKeyOHAYLVCWSGJKRJ-UHFFFAOYSA-N
MW678.86 g/mol
LogP10.89
Rot. Bonds4

About 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

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 (PubChem CID 163835095) has the molecular formula C45H34N4OS and a molecular weight of 678.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163835095
Molecular FormulaC45H34N4OS
Molecular Weight678.86 g/mol
Exact Mass678.25
IUPAC Name2-(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
SMILESC1=CCCC(C2=NC(C3=CC4Nc5cc(-c6cccc7c6oc6ccccc67)ccc5C4C=C3)NC(c3cccc4sc5ccccc5c34)N2)=C1
InChIInChI=1S/C45H34N4OS/c1-2-10-26(11-3-1)43-47-44(49-45(48-43)35-16-9-19-40-41(35)34-13-5-7-18-39(34)51-40)28-21-23-31-30-22-20-27(24-36(30)46-37(31)25-28)29-14-8-15-33-32-12-4-6-17-38(32)50-42(29)33/h1-2,4-10,12-25,31,37,44-46,49H,3,11H2,(H,47,48)
InChIKeyOHAYLVCWSGJKRJ-UHFFFAOYSA-N
XLogP10.89
TPSA61.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

6-(8-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541783
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
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163750723
2-(8-dibenzofuran-4-yldibenzothiophen-4-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazinane
CID 146542433
4-(6-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 163577931
2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170367958
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
2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048
2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 167008116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(C2=NC(C3=CC4Nc5cc(-c6cccc7c6oc6ccccc67)ccc5C4C=C3)NC(c3cccc4sc5ccccc5c34)N2)=C1.
What is the InChIKey of 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?
The InChIKey is OHAYLVCWSGJKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4OS/c1-2-10-26(11-3-1)43-47-44(49-45(48-43)35-16-9-19-40-41(35)34-13-5-7-18-39(34)51-40)28-21-23-31-30-22-20-27(24-36(30)46-37(31)25-28)29-14-8-15-33-32-12-4-6-17-38(32)50-42(29)33/h1-2,4-10,12-25,31,37,44-46,49H,3,11H2,(H,47,48).
What are the key properties of 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?
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 has a molecular weight of 678.86 g/mol, XLogP of 10.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163835095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).