2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine

C50H29N3S — CID 155460644

IUPAC2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4c5c(cccc35)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
InChIInChI=1S/C50H29N3S/c1-2-13-30(14-3-1)47-51-48(31-25-28-45-39(29-31)35-18-7-11-24-44(35)54-45)53-49(52-47)38-27-26-37-34-17-6-10-22-42(34)50(43-23-12-19-36(38)46(37)43)40-20-8-4-15-32(40)33-16-5-9-21-41(33)50/h1-29H
InChIKeyXGXJSTPCVVQAIE-UHFFFAOYSA-N
MW703.87 g/mol
LogP12.74
Rot. Bonds3

About 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine

2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine (PubChem CID 155460644) has the molecular formula C50H29N3S and a molecular weight of 703.87 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
PubChem CID155460644
Molecular FormulaC50H29N3S
Molecular Weight703.87 g/mol
Exact Mass703.21
IUPAC Name2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4c5c(cccc35)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
InChIInChI=1S/C50H29N3S/c1-2-13-30(14-3-1)47-51-48(31-25-28-45-39(29-31)35-18-7-11-24-44(35)54-45)53-49(52-47)38-27-26-37-34-17-6-10-22-42(34)50(43-23-12-19-36(38)46(37)43)40-20-8-4-15-32(40)33-16-5-9-21-41(33)50/h1-29H
InChIKeyXGXJSTPCVVQAIE-UHFFFAOYSA-N
XLogP12.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 118507970
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-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 156734871
2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734654
2-[3-[4-(9-dibenzothiophen-2-ylfluoren-9-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[4-(9-dibenzothiophen-2-ylfluoren-9-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157398141
2,4-diphenyl-6-[5-[8-(9-phenylfluoren-9-yl)dibenzothiophen-2-yl]naphthalen-1-yl]-1,3,5-triazine
CID 162487268
2-dibenzothiophen-2-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine;2-dibenzothiophen-4-yl-4-phenyl-6-[2-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine
CID 158295302
2-dibenzothiophen-2-yl-4-phenyl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166002402
2,4-diphenyl-6-[1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 142491281
2,4-diphenyl-6-(4-spiro[11,24-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18(23),19,21,26-dodecaene-15,9'-fluorene]-20-ylphenyl)-1,3,5-triazine
CID 164720986
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 165095403
2-dibenzothiophen-2-yl-4-(3-phenylphenyl)-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734693

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine (CID 155460644) is 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4c5c(cccc35)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine?
The InChIKey is XGXJSTPCVVQAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S/c1-2-13-30(14-3-1)47-51-48(31-25-28-45-39(29-31)35-18-7-11-24-44(35)54-45)53-49(52-47)38-27-26-37-34-17-6-10-22-42(34)50(43-23-12-19-36(38)46(37)43)40-20-8-4-15-32(40)33-16-5-9-21-41(33)50/h1-29H.
What are the key properties of 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine?
2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine has a molecular weight of 703.87 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine is sourced from PubChem (CID 155460644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).