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

C50H29N3O2S — CID 165387659

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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(C6=C(Oc7ccccc7O6)c6c4sc4ccccc64)c4ccccc4-5)cc3)n2)cc1
InChIInChI=1S/C50H29N3O2S/c1-3-14-31(15-4-1)47-51-48(32-16-5-2-6-17-32)53-49(52-47)33-28-26-30(27-29-33)34-20-13-21-36-35-18-7-9-22-38(35)50(43(34)36)45-44(54-39-23-10-11-24-40(39)55-45)42-37-19-8-12-25-41(37)56-46(42)50/h1-29H
InChIKeyVNPJYQBSQMMCFJ-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),3,5,7,14,16,18-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]-1'-ylphenyl)-1,3,5-triazine (PubChem CID 165387659) 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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
PubChem CID165387659
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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(C6=C(Oc7ccccc7O6)c6c4sc4ccccc64)c4ccccc4-5)cc3)n2)cc1
InChIInChI=1S/C50H29N3O2S/c1-3-14-31(15-4-1)47-51-48(32-16-5-2-6-17-32)53-49(52-47)33-28-26-30(27-29-33)34-20-13-21-36-35-18-7-9-22-38(35)50(43(34)36)45-44(54-39-23-10-11-24-40(39)55-45)42-37-19-8-12-25-41(37)56-46(42)50/h1-29H
InChIKeyVNPJYQBSQMMCFJ-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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;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
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
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-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-1'-ylphenyl)-1,3,5-triazine
CID 130379537
2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)-1,3,5-triazine
CID 134529459
2-dibenzothiophen-1-yl-4-phenyl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 156734731
2-dibenzothiophen-2-yl-4-phenyl-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002314
2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 153369774
4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529499
2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297786
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529484
2-dibenzothiophen-2-yl-4-phenyl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166002402

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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine (CID 165387659) 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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4C4(C6=C(Oc7ccccc7O6)c6c4sc4ccccc64)c4ccccc4-5)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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine?
The InChIKey is VNPJYQBSQMMCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2S/c1-3-14-31(15-4-1)47-51-48(32-16-5-2-6-17-32)53-49(52-47)33-28-26-30(27-29-33)34-20-13-21-36-35-18-7-9-22-38(35)50(43(34)36)45-44(54-39-23-10-11-24-40(39)55-45)42-37-19-8-12-25-41(37)56-46(42)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),3,5,7,14,16,18-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]-1'-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),3,5,7,14,16,18-octaene-11,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 165387659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).