5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]

C65H38N4S — CID 142355841

IUPAC5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]
SMILESc1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(N3c4ccccc4Sc4c3ccc3c4-c4ccccc4C34c3ccccc3-c3ccccc34)n2)cc1
InChIInChI=1S/C65H38N4S/c1-2-18-39(19-3-1)61-66-62(40-34-35-54-47(38-40)45-24-8-14-30-52(45)64(54)48-26-10-4-20-41(48)42-21-5-11-27-49(42)64)68-63(67-61)69-56-32-16-17-33-58(56)70-60-57(69)37-36-55-59(60)46-25-9-15-31-53(46)65(55)50-28-12-6-22-43(50)44-23-7-13-29-51(44)65/h1-38H
InChIKeyWQMBBLRDXAKRLH-UHFFFAOYSA-N
MW907.11 g/mol
LogP15.83
Rot. Bonds3

About 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]

5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine] (PubChem CID 142355841) has the molecular formula C65H38N4S and a molecular weight of 907.11 g/mol. Its IUPAC name is 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine].

Molecular Properties

Compound Name5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]
PubChem CID142355841
Molecular FormulaC65H38N4S
Molecular Weight907.11 g/mol
Exact Mass906.28
IUPAC Name5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]
SMILESc1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(N3c4ccccc4Sc4c3ccc3c4-c4ccccc4C34c3ccccc3-c3ccccc34)n2)cc1
InChIInChI=1S/C65H38N4S/c1-2-18-39(19-3-1)61-66-62(40-34-35-54-47(38-40)45-24-8-14-30-52(45)64(54)48-26-10-4-20-41(48)42-21-5-11-27-49(42)64)68-63(67-61)69-56-32-16-17-33-58(56)70-60-57(69)37-36-55-59(60)46-25-9-15-31-53(46)65(55)50-28-12-6-22-43(50)44-23-7-13-29-51(44)65/h1-38H
InChIKeyWQMBBLRDXAKRLH-UHFFFAOYSA-N
XLogP15.83
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.11
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine] with MolForge

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Related Compounds

2,4-diphenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 130261102
5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-indeno[2,1-c]phenothiazine]
CID 165162638
2-(4-methylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 171844757
2-(3,5-diphenylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153288047
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2-[9,9-bis(2-methylphenyl)fluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 139566173
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
10-phenyl-3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521203
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864

Frequently Asked Questions

What is the IUPAC name of 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]?
The IUPAC name of 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine] (CID 142355841) is 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine].
What is the SMILES notation for 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]?
The canonical SMILES for 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine] is c1ccc(-c2nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)nc(N3c4ccccc4Sc4c3ccc3c4-c4ccccc4C34c3ccccc3-c3ccccc34)n2)cc1.
What is the InChIKey of 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]?
The InChIKey is WQMBBLRDXAKRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N4S/c1-2-18-39(19-3-1)61-66-62(40-34-35-54-47(38-40)45-24-8-14-30-52(45)64(54)48-26-10-4-20-41(48)42-21-5-11-27-49(42)64)68-63(67-61)69-56-32-16-17-33-58(56)70-60-57(69)37-36-55-59(60)46-25-9-15-31-53(46)65(55)50-28-12-6-22-43(50)44-23-7-13-29-51(44)65/h1-38H.
What are the key properties of 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine]?
5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine] has a molecular weight of 907.11 g/mol, XLogP of 15.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,8'-indeno[2,1-c]phenothiazine] is sourced from PubChem (CID 142355841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).