2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine

C54H33N3S — CID 139307470

IUPAC2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Sc5c4ccc4ccccc54)n3)cc2)cc1
InChIInChI=1S/C54H33N3S/c1-3-13-34(14-4-1)35-23-25-39(26-24-35)52-55-51(38-17-5-2-6-18-38)56-53(57-52)40-27-30-44-43-21-11-12-22-45(43)54(48(44)33-40)46-31-28-36-15-7-9-19-41(36)49(46)58-50-42-20-10-8-16-37(42)29-32-47(50)54/h1-33H
InChIKeyOKEIBJPMMFTNPH-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.67
Rot. Bonds4

About 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine

2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine (PubChem CID 139307470) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine
PubChem CID139307470
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Sc5c4ccc4ccccc54)n3)cc2)cc1
InChIInChI=1S/C54H33N3S/c1-3-13-34(14-4-1)35-23-25-39(26-24-35)52-55-51(38-17-5-2-6-18-38)56-53(57-52)40-27-30-44-43-21-11-12-22-45(43)54(48(44)33-40)46-31-28-36-15-7-9-19-41(36)49(46)58-50-42-20-10-8-16-37(42)29-32-47(50)54/h1-33H
InChIKeyOKEIBJPMMFTNPH-UHFFFAOYSA-N
XLogP13.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine with MolForge

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Related Compounds

4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 139306927
2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-1,3,5-triazine
CID 139307438
2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 157161440
2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
CID 139306853
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 146778446
2,4-diphenyl-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylpyrimidine
CID 139306400
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587539
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
2,4-bis(3-phenylphenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134574249
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine
CID 153357769

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine (CID 139307470) is 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccc6ccccc6c5Sc5c4ccc4ccccc54)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine?
The InChIKey is OKEIBJPMMFTNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-3-13-34(14-4-1)35-23-25-39(26-24-35)52-55-51(38-17-5-2-6-18-38)56-53(57-52)40-27-30-44-43-21-11-12-22-45(43)54(48(44)33-40)46-31-28-36-15-7-9-19-41(36)49(46)58-50-42-20-10-8-16-37(42)29-32-47(50)54/h1-33H.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine?
2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine has a molecular weight of 755.95 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 139307470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).