2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine

C53H36N4 — CID 156513018

IUPAC2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
SMILESCc1ccc(-c2ccccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)n3)c2)c(C)n1
InChIInChI=1S/C53H36N4/c1-33-27-29-39(34(2)54-33)41-20-7-6-19-40(41)36-17-14-18-37(31-36)51-55-50(35-15-4-3-5-16-35)56-52(57-51)38-28-30-49-45(32-38)44-23-10-13-26-48(44)53(49)46-24-11-8-21-42(46)43-22-9-12-25-47(43)53/h3-32H,1-2H3
InChIKeyFYUNYBMTXJTZAL-UHFFFAOYSA-N
MW728.90 g/mol
LogP12.56
Rot. Bonds5

About 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine

2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine (PubChem CID 156513018) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
PubChem CID156513018
Molecular FormulaC53H36N4
Molecular Weight728.90 g/mol
Exact Mass728.29
IUPAC Name2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
SMILESCc1ccc(-c2ccccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)n3)c2)c(C)n1
InChIInChI=1S/C53H36N4/c1-33-27-29-39(34(2)54-33)41-20-7-6-19-40(41)36-17-14-18-37(31-36)51-55-50(35-15-4-3-5-16-35)56-52(57-51)38-28-30-49-45(32-38)44-23-10-13-26-48(44)53(49)46-24-11-8-21-42(46)43-22-9-12-25-47(43)53/h3-32H,1-2H3
InChIKeyFYUNYBMTXJTZAL-UHFFFAOYSA-N
XLogP12.56
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 156513124
4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 156513034
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
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-[9,9-bis(2-methylphenyl)fluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 139566173
2-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166995942
2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 139376539
2-[3-[4-(9,9-dimethylfluoren-3-yl)-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174327334
2-[3-(2,6-dimethyl-3-pyridinyl)phenyl]-4-[4-(2,4-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-4-[4-(2,4-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-[2-(2,6-dimethyl-3-pyridinyl)phenyl]-4-phenyl-6-[4-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
CID 164951309
2-(3,5-diphenylphenyl)-4-(2-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 153287655
2-(3,5-diphenylphenyl)-4-[3-[3-[3-[3-[3-[4-[3-(3,5-diphenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]phenyl]phenyl]-5-phenylphenyl]phenyl]-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 167284789

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?
The IUPAC name of 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine (CID 156513018) is 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine is Cc1ccc(-c2ccccc2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)n3)c2)c(C)n1.
What is the InChIKey of 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?
The InChIKey is FYUNYBMTXJTZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-33-27-29-39(34(2)54-33)41-20-7-6-19-40(41)36-17-14-18-37(31-36)51-55-50(35-15-4-3-5-16-35)56-52(57-51)38-28-30-49-45(32-38)44-23-10-13-26-48(44)53(49)46-24-11-8-21-42(46)43-22-9-12-25-47(43)53/h3-32H,1-2H3.
What are the key properties of 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?
2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine has a molecular weight of 728.90 g/mol, XLogP of 12.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,6-dimethyl-3-pyridinyl)phenyl]phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine is sourced from PubChem (CID 156513018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).