2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine

C58H35N3OS — CID 148983450

IUPAC2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6-c6c5ccc5sc7ccccc7c65)c4)c3)n2)cc1
InChIInChI=1S/C58H35N3OS/c1-3-15-36(16-4-1)55-59-56(37-17-5-2-6-18-37)61-57(60-55)42-22-14-21-40(34-42)38-19-13-20-39(33-38)41-29-31-50-48(35-41)58(46-26-10-11-27-49(46)62-50)45-25-9-7-23-43(45)53-47(58)30-32-52-54(53)44-24-8-12-28-51(44)63-52/h1-35H
InChIKeyPWEPHLYEDIFZSZ-UHFFFAOYSA-N
MW822.00 g/mol
LogP15.04
Rot. Bonds5

About 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine

2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 148983450) has the molecular formula C58H35N3OS and a molecular weight of 822.00 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
PubChem CID148983450
Molecular FormulaC58H35N3OS
Molecular Weight822.00 g/mol
Exact Mass821.25
IUPAC Name2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6-c6c5ccc5sc7ccccc7c65)c4)c3)n2)cc1
InChIInChI=1S/C58H35N3OS/c1-3-15-36(16-4-1)55-59-56(37-17-5-2-6-18-37)61-57(60-55)42-22-14-21-40(34-42)38-19-13-20-39(33-38)41-29-31-50-48(35-41)58(46-26-10-11-27-49(46)62-50)45-25-9-7-23-43(45)53-47(58)30-32-52-54(53)44-24-8-12-28-51(44)63-52/h1-35H
InChIKeyPWEPHLYEDIFZSZ-UHFFFAOYSA-N
XLogP15.04
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.00
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 134251837
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184
2,4-diphenyl-6-[1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 142491281
2-dibenzothiophen-3-yl-4-[3-[7'-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155304052
2-(7-dibenzothiophen-2-ylspiro[fluorene-9,9'-xanthene]-4-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 159639452
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167685716
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137388664
2-dibenzofuran-1-yl-4-phenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 166738010
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167700860

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine (CID 148983450) is 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6-c6c5ccc5sc7ccccc7c65)c4)c3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is PWEPHLYEDIFZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3OS/c1-3-15-36(16-4-1)55-59-56(37-17-5-2-6-18-37)61-57(60-55)42-22-14-21-40(34-42)38-19-13-20-39(33-38)41-29-31-50-48(35-41)58(46-26-10-11-27-49(46)62-50)45-25-9-7-23-43(45)53-47(58)30-32-52-54(53)44-24-8-12-28-51(44)63-52/h1-35H.
What are the key properties of 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine?
2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 822.00 g/mol, XLogP of 15.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 148983450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).