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]

C50H30N4OS — CID 165387590

IUPAC4'-(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]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43C4=C(c5c3sc3ccccc53)N(c3ccccc3)c3ccccc3O4)n2)cc1
InChIInChI=1S/C50H30N4OS/c1-4-17-31(18-5-1)47-51-48(32-19-6-2-7-20-32)53-49(52-47)36-25-16-27-38-42(36)34-23-10-12-26-37(34)50(38)45-44(43-35-24-11-15-30-41(35)56-46(43)50)54(33-21-8-3-9-22-33)39-28-13-14-29-40(39)55-45/h1-30H
InChIKeyFSGHDZVMGGZCRR-UHFFFAOYSA-N
MW734.88 g/mol
LogP12.31
Rot. Bonds4

About 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]

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] (PubChem CID 165387590) has the molecular formula C50H30N4OS and a molecular weight of 734.88 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name4'-(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]
PubChem CID165387590
Molecular FormulaC50H30N4OS
Molecular Weight734.88 g/mol
Exact Mass734.21
IUPAC Name4'-(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]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43C4=C(c5c3sc3ccccc53)N(c3ccccc3)c3ccccc3O4)n2)cc1
InChIInChI=1S/C50H30N4OS/c1-4-17-31(18-5-1)47-51-48(32-19-6-2-7-20-32)53-49(52-47)36-25-16-27-38-42(36)34-23-10-12-26-37(34)50(38)45-44(43-35-24-11-15-30-41(35)56-46(43)50)54(33-21-8-3-9-22-33)39-28-13-14-29-40(39)55-45/h1-30H
InChIKeyFSGHDZVMGGZCRR-UHFFFAOYSA-N
XLogP12.31
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.88
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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] with MolForge

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Related Compounds

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
4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenylspiro[9,13-dioxa-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 165387658
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'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 146495788
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9,13-dioxa-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 165387576
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
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
10-phenyl-4'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521151
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43C4=C(c5c3sc3ccccc53)N(c3ccccc3)c3ccccc3O4)n2)cc1.
What is the InChIKey of 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]?
The InChIKey is FSGHDZVMGGZCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4OS/c1-4-17-31(18-5-1)47-51-48(32-19-6-2-7-20-32)53-49(52-47)36-25-16-27-38-42(36)34-23-10-12-26-37(34)50(38)45-44(43-35-24-11-15-30-41(35)56-46(43)50)54(33-21-8-3-9-22-33)39-28-13-14-29-40(39)55-45/h1-30H.
What are the key properties of 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]?
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] has a molecular weight of 734.88 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 165387590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).