2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine

C50H29N3O2S — CID 165387694

IUPAC2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6c(sc5c4)C4(C5=C6Oc6ccccc6O5)c5ccccc5-c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C50H29N3O2S/c1-3-13-31(14-4-1)47-51-48(32-15-5-2-6-16-32)53-49(52-47)33-25-23-30(24-26-33)34-27-28-37-42(29-34)56-46-43(37)44-45(55-41-22-12-11-21-40(41)54-44)50(46)38-19-9-7-17-35(38)36-18-8-10-20-39(36)50/h1-29H
InChIKeyDHLMNEWVNPYKGC-UHFFFAOYSA-N
MW735.87 g/mol
LogP12.22
Rot. Bonds4

About 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine

2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine (PubChem CID 165387694) has the molecular formula C50H29N3O2S and a molecular weight of 735.87 g/mol. Its IUPAC name is 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine
PubChem CID165387694
Molecular FormulaC50H29N3O2S
Molecular Weight735.87 g/mol
Exact Mass735.20
IUPAC Name2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6c(sc5c4)C4(C5=C6Oc6ccccc6O5)c5ccccc5-c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C50H29N3O2S/c1-3-13-31(14-4-1)47-51-48(32-15-5-2-6-16-32)53-49(52-47)33-25-23-30(24-26-33)34-27-28-37-42(29-34)56-46-43(37)44-45(55-41-22-12-11-21-40(41)54-44)50(46)38-19-9-7-17-35(38)36-18-8-10-20-39(36)50/h1-29H
InChIKeyDHLMNEWVNPYKGC-UHFFFAOYSA-N
XLogP12.22
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
CID 165387659
2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine;2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine;2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-ylphenyl)-1,3,5-triazine;2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 167581841
4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529499
4'-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]
CID 165387590
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529484
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]
CID 165387671
2,4-diphenyl-6-(7-phenylspiro[fluorene-9,9'-xanthene]-1-yl)-1,3,5-triazine
CID 154596998
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
2-dibenzothiophen-3-yl-4-phenyl-6-[9-(4-phenylphenyl)fluoren-9-yl]-1,3,5-triazine
CID 164821165

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine (CID 165387694) is 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6c(sc5c4)C4(C5=C6Oc6ccccc6O5)c5ccccc5-c5ccccc54)cc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine?
The InChIKey is DHLMNEWVNPYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2S/c1-3-13-31(14-4-1)47-51-48(32-15-5-2-6-16-32)53-49(52-47)33-25-23-30(24-26-33)34-27-28-37-42(29-34)56-46-43(37)44-45(55-41-22-12-11-21-40(41)54-44)50(46)38-19-9-7-17-35(38)36-18-8-10-20-39(36)50/h1-29H.
What are the key properties of 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine?
2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine has a molecular weight of 735.87 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(4-spiro[13,20-dioxa-9-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 165387694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).