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

C46H30N3S+ — CID 163609888

IUPAC4,6-diphenyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-yl-1,2-dihydro-1,3,5-triazin-1-ium
SMILESc1ccc(C2=NC(c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4sc4ccccc43)[NH2+]C(c3ccccc3)=N2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-28(14-4-1)43-47-44(29-15-5-2-6-16-29)49-45(48-43)30-23-24-32-31-17-7-10-20-36(31)46(39(32)27-30)37-21-11-8-19-35(37)41-38(46)26-25-34-33-18-9-12-22-40(33)50-42(34)41/h1-27,45H,(H,47,48,49)/p+1
InChIKeyHEZOTVBKNKULQU-UHFFFAOYSA-O
MW656.83 g/mol
LogP9.87
Rot. Bonds3

About 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

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 (PubChem CID 163609888) has the molecular formula C46H30N3S+ and a molecular weight of 656.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-diphenyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-yl-1,2-dihydro-1,3,5-triazin-1-ium
PubChem CID163609888
Molecular FormulaC46H30N3S+
Molecular Weight656.83 g/mol
Exact Mass656.22
IUPAC Name4,6-diphenyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-yl-1,2-dihydro-1,3,5-triazin-1-ium
SMILESc1ccc(C2=NC(c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4sc4ccccc43)[NH2+]C(c3ccccc3)=N2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-28(14-4-1)43-47-44(29-15-5-2-6-16-29)49-45(48-43)30-23-24-32-31-17-7-10-20-36(31)46(39(32)27-30)37-21-11-8-19-35(37)41-38(46)26-25-34-33-18-9-12-22-40(33)50-42(34)41/h1-27,45H,(H,47,48,49)/p+1
InChIKeyHEZOTVBKNKULQU-UHFFFAOYSA-O
XLogP9.87
TPSA41.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462449
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153287666
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463220
N,14-diphenyl-N-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463169
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 142491145
CID 129022961
CID 129022961
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
14-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130463204
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile
CID 134576116
4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,2-dioxaborolane
CID 147965610
N-(4-naphthalen-2-ylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 130266206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2=NC(c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4sc4ccccc43)[NH2+]C(c3ccccc3)=N2)cc1.
What is the InChIKey of 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?
The InChIKey is HEZOTVBKNKULQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H29N3S/c1-3-13-28(14-4-1)43-47-44(29-15-5-2-6-16-29)49-45(48-43)30-23-24-32-31-17-7-10-20-36(31)46(39(32)27-30)37-21-11-8-19-35(37)41-38(46)26-25-34-33-18-9-12-22-40(33)50-42(34)41/h1-27,45H,(H,47,48,49)/p+1.
What are the key properties of 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?
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 has a molecular weight of 656.83 g/mol, XLogP of 9.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163609888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).