2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine

C51H37N3S — CID 145447985

IUPAC2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CC2C=CC3=C(C=C(C4=Cc5ccc(-c6ccc7sc8cccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c7c6)cc5CC4)CC3)C2C=C1
InChIInChI=1S/C51H37N3S/c1-3-11-34(12-4-1)49-52-50(35-13-5-2-6-14-35)54-51(53-49)43-16-9-17-47-48(43)45-31-41(26-27-46(45)55-47)39-25-23-36-28-38(24-22-37(36)29-39)40-21-20-33-19-18-32-10-7-8-15-42(32)44(33)30-40/h1-19,23,25-32,42H,20-22,24H2
InChIKeyMCTKBBGXFFYBMO-UHFFFAOYSA-N
MW723.95 g/mol
LogP13.18
Rot. Bonds5

About 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 145447985) has the molecular formula C51H37N3S and a molecular weight of 723.95 g/mol. Its IUPAC name is 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID145447985
Molecular FormulaC51H37N3S
Molecular Weight723.95 g/mol
Exact Mass723.27
IUPAC Name2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CC2C=CC3=C(C=C(C4=Cc5ccc(-c6ccc7sc8cccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c7c6)cc5CC4)CC3)C2C=C1
InChIInChI=1S/C51H37N3S/c1-3-11-34(12-4-1)49-52-50(35-13-5-2-6-14-35)54-51(53-49)43-16-9-17-47-48(43)45-31-41(26-27-46(45)55-47)39-25-23-36-28-38(24-22-37(36)29-39)40-21-20-33-19-18-32-10-7-8-15-42(32)44(33)30-40/h1-19,23,25-32,42H,20-22,24H2
InChIKeyMCTKBBGXFFYBMO-UHFFFAOYSA-N
XLogP13.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.95
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(4b,8a-dihydrotriphenylen-2-yl)-4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 166565407
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)-6,7-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
CID 134198534
2,4-diphenyl-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 156734871
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-[2-[3-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198719

Frequently Asked Questions

What is the IUPAC name of 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 145447985) is 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine is C1=CC2C=CC3=C(C=C(C4=Cc5ccc(-c6ccc7sc8cccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c7c6)cc5CC4)CC3)C2C=C1.
What is the InChIKey of 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MCTKBBGXFFYBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3S/c1-3-11-34(12-4-1)49-52-50(35-13-5-2-6-14-35)54-51(53-49)43-16-9-17-47-48(43)45-31-41(26-27-46(45)55-47)39-25-23-36-28-38(24-22-37(36)29-39)40-21-20-33-19-18-32-10-7-8-15-42(32)44(33)30-40/h1-19,23,25-32,42H,20-22,24H2.
What are the key properties of 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 723.95 g/mol, XLogP of 13.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[6-(1,2,4b,8a-tetrahydrophenanthren-3-yl)-7,8-dihydronaphthalen-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 145447985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).