6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine

C54H39N3S — CID 174344480

IUPAC6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine
SMILESCN1C(C2=CCCC=C2)=NC(c2ccc(-c3ccc4c(c3)Cc3ccccc3C43c4ccccc4-c4ccccc43)cc2)=NC1c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C54H39N3S/c1-57-52(36-13-3-2-4-14-36)55-51(56-53(57)39-27-29-44-43-18-8-12-22-49(43)58-50(44)33-39)35-25-23-34(24-26-35)37-28-30-46-40(31-37)32-38-15-5-9-19-45(38)54(46)47-20-10-6-16-41(47)42-17-7-11-21-48(42)54/h3,5-31,33,53H,2,4,32H2,1H3
InChIKeyNTPMTTAXCUALNH-UHFFFAOYSA-N
MW761.99 g/mol
LogP13.05
Rot. Bonds4

About 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine

6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine (PubChem CID 174344480) has the molecular formula C54H39N3S and a molecular weight of 761.99 g/mol. Its IUPAC name is 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine.

Molecular Properties

Compound Name6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine
PubChem CID174344480
Molecular FormulaC54H39N3S
Molecular Weight761.99 g/mol
Exact Mass761.29
IUPAC Name6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine
SMILESCN1C(C2=CCCC=C2)=NC(c2ccc(-c3ccc4c(c3)Cc3ccccc3C43c4ccccc4-c4ccccc43)cc2)=NC1c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C54H39N3S/c1-57-52(36-13-3-2-4-14-36)55-51(56-53(57)39-27-29-44-43-18-8-12-22-49(43)58-50(44)33-39)35-25-23-34(24-26-35)37-28-30-46-40(31-37)32-38-15-5-9-19-45(38)54(46)47-20-10-6-16-41(47)42-17-7-11-21-48(42)54/h3,5-31,33,53H,2,4,32H2,1H3
InChIKeyNTPMTTAXCUALNH-UHFFFAOYSA-N
XLogP13.05
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(5,6-dihydronaphthalen-1-yl)-1-methyl-6-phenyl-4-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2H-1,3,5-triazine
CID 130379106
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163633492
4,6-diphenyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-yl-1,2-dihydro-1,3,5-triazin-1-ium
CID 163609888
2-dibenzothiophen-3-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)-1,3,5-triazine
CID 153357881
2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 163882536
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 118487076
4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
CID 135247209
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
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine?
The IUPAC name of 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine (CID 174344480) is 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine.
What is the SMILES notation for 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine?
The canonical SMILES for 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine is CN1C(C2=CCCC=C2)=NC(c2ccc(-c3ccc4c(c3)Cc3ccccc3C43c4ccccc4-c4ccccc43)cc2)=NC1c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine?
The InChIKey is NTPMTTAXCUALNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3S/c1-57-52(36-13-3-2-4-14-36)55-51(56-53(57)39-27-29-44-43-18-8-12-22-49(43)58-50(44)33-39)35-25-23-34(24-26-35)37-28-30-46-40(31-37)32-38-15-5-9-19-45(38)54(46)47-20-10-6-16-41(47)42-17-7-11-21-48(42)54/h3,5-31,33,53H,2,4,32H2,1H3.
What are the key properties of 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine?
6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine has a molecular weight of 761.99 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine is sourced from PubChem (CID 174344480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).