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

C59H40N4 — CID 167364152

IUPAC2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCc1nc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc(-c4ccccc4-c4cncc(-c5ccccc5)c4C)ccc32)nc(-c2ccccc2-c2ccccc2)n1
InChIInChI=1S/C59H40N4/c1-37-51(40-19-7-4-8-20-40)35-60-36-52(37)45-23-11-9-22-44(45)41-29-31-55-49(33-41)46-24-13-15-27-53(46)59(55)54-28-16-14-25-47(54)50-34-42(30-32-56(50)59)57-61-38(2)62-58(63-57)48-26-12-10-21-43(48)39-17-5-3-6-18-39/h3-36H,1-2H3
InChIKeyISVCBFUKPUHWHK-UHFFFAOYSA-N
MW805.00 g/mol
LogP14.23
Rot. Bonds6

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

2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 167364152) has the molecular formula C59H40N4 and a molecular weight of 805.00 g/mol. Its IUPAC name is 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine
PubChem CID167364152
Molecular FormulaC59H40N4
Molecular Weight805.00 g/mol
Exact Mass804.33
IUPAC Name2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCc1nc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc(-c4ccccc4-c4cncc(-c5ccccc5)c4C)ccc32)nc(-c2ccccc2-c2ccccc2)n1
InChIInChI=1S/C59H40N4/c1-37-51(40-19-7-4-8-20-40)35-60-36-52(37)45-23-11-9-22-44(45)41-29-31-55-49(33-41)46-24-13-15-27-53(46)59(55)54-28-16-14-25-47(54)50-34-42(30-32-56(50)59)57-61-38(2)62-58(63-57)48-26-12-10-21-43(48)39-17-5-3-6-18-39/h3-36H,1-2H3
InChIKeyISVCBFUKPUHWHK-UHFFFAOYSA-N
XLogP14.23
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 167364470
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-methyl-4-[6'-[2-(5-methyl-4-phenyl-3-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-6-naphthalen-1-yl-1,3,5-triazine
CID 167364415
4,6-bis(2-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153288133
2-[9,9-bis(2-methylphenyl)fluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 139566173
2-(9,9-dimethylfluoren-3-yl)-4-methyl-6-phenyl-1,3,5-triazine
CID 168805901
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
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-methylphenyl)-4-phenyl-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-yl-1,3,5-triazine
CID 134253394
2-(2-phenylphenyl)-4-(3-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'-ylpyrimidine
CID 153288085

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine (CID 167364152) is 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine is Cc1nc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc(-c4ccccc4-c4cncc(-c5ccccc5)c4C)ccc32)nc(-c2ccccc2-c2ccccc2)n1.
What is the InChIKey of 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is ISVCBFUKPUHWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N4/c1-37-51(40-19-7-4-8-20-40)35-60-36-52(37)45-23-11-9-22-44(45)41-29-31-55-49(33-41)46-24-13-15-27-53(46)59(55)54-28-16-14-25-47(54)50-34-42(30-32-56(50)59)57-61-38(2)62-58(63-57)48-26-12-10-21-43(48)39-17-5-3-6-18-39/h3-36H,1-2H3.
What are the key properties of 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine?
2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 805.00 g/mol, XLogP of 14.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[2-(4-methyl-5-phenyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3'-yl]-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167364152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).