2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine

C54H33N3S — CID 139306853

IUPAC2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(c6ccccc6-5)c5ccc6ccccc6c5Sc5c4ccc4ccccc54)cc3)n2)cc1
InChIInChI=1S/C54H33N3S/c1-3-16-37(17-4-1)51-55-52(38-18-5-2-6-19-38)57-53(56-51)39-28-26-36(27-29-39)40-23-13-24-44-43-22-11-12-25-45(43)54(48(40)44)46-32-30-34-14-7-9-20-41(34)49(46)58-50-42-21-10-8-15-35(42)31-33-47(50)54/h1-33H
InChIKeyQYUPMYLBPAFNJY-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.67
Rot. Bonds4

About 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine

2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine (PubChem CID 139306853) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
PubChem CID139306853
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(c6ccccc6-5)c5ccc6ccccc6c5Sc5c4ccc4ccccc54)cc3)n2)cc1
InChIInChI=1S/C54H33N3S/c1-3-16-37(17-4-1)51-55-52(38-18-5-2-6-19-38)57-53(56-51)39-28-26-36(27-29-39)40-23-13-24-44-43-22-11-12-25-45(43)54(48(40)44)46-32-30-34-14-7-9-20-41(34)49(46)58-50-42-21-10-8-15-35(42)31-33-47(50)54/h1-33H
InChIKeyQYUPMYLBPAFNJY-UHFFFAOYSA-N
XLogP13.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine
CID 139306400
2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine
CID 139307470
4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 139306927
2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine
CID 139307438
2-naphthalen-1-yl-4-phenyl-6-[4-(9,9'-spirobi[fluorene]-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 167359801
2,4-dinaphthalen-1-yl-6-[6-(9,9'-spirobi[fluorene]-1'-yl)naphthalen-2-yl]-1,3,5-triazine
CID 146648292
2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline
CID 139306367
2-phenyl-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-1-yl)-1,3,5-triazine
CID 146649119
2,4-dinaphthalen-1-yl-6-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine
CID 167359765
2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine
CID 146648923
8-[4-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-1-yl)naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146648983
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)-1,3,5-triazine
CID 139306538

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine (CID 139306853) is 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(c6ccccc6-5)c5ccc6ccccc6c5Sc5c4ccc4ccccc54)cc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine?
The InChIKey is QYUPMYLBPAFNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-3-16-37(17-4-1)51-55-52(38-18-5-2-6-19-38)57-53(56-51)39-28-26-36(27-29-39)40-23-13-24-44-43-22-11-12-25-45(43)54(48(40)44)46-32-30-34-14-7-9-20-41(34)49(46)58-50-42-21-10-8-15-35(42)31-33-47(50)54/h1-33H.
What are the key properties of 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine?
2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine has a molecular weight of 755.95 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 139306853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).