2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine

C52H35N3O — CID 174255529

IUPAC2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)n2)C=C1
InChIInChI=1S/C52H35N3O/c1-3-13-34(14-4-1)35-23-25-36(26-24-35)37-27-29-39(30-28-37)50-53-49(38-15-5-2-6-16-38)54-51(55-50)40-31-32-48-46(33-40)52(45-21-11-12-22-47(45)56-48)43-19-9-7-17-41(43)42-18-8-10-20-44(42)52/h1-15,17-33,38H,16H2
InChIKeyUUJGEIWCSLAGKQ-UHFFFAOYSA-N
MW717.87 g/mol
LogP12.61
Rot. Bonds5

About 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine (PubChem CID 174255529) has the molecular formula C52H35N3O and a molecular weight of 717.87 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
PubChem CID174255529
Molecular FormulaC52H35N3O
Molecular Weight717.87 g/mol
Exact Mass717.28
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)n2)C=C1
InChIInChI=1S/C52H35N3O/c1-3-13-34(14-4-1)35-23-25-36(26-24-35)37-27-29-39(30-28-37)50-53-49(38-15-5-2-6-16-38)54-51(55-50)40-31-32-48-46(33-40)52(45-21-11-12-22-47(45)56-48)43-19-9-7-17-41(43)42-18-8-10-20-44(42)52/h1-15,17-33,38H,16H2
InChIKeyUUJGEIWCSLAGKQ-UHFFFAOYSA-N
XLogP12.61
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388782
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184
4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
CID 146388549
2-cyclohexa-2,4-dien-1-yl-4-[(7E)-6-methylidene-3-phenylspiro[10,11-dihydro-9H-benzo[9]annulene-5,9'-xanthene]-8-yl]-6-phenyl-1,3,5-triazine
CID 154940284
2-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 123388319
2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379698
2-(2-phenylphenyl)-4,6-di(spiro[fluorene-9,9'-xanthene]-2'-yl)-1,3,5-triazine
CID 174271533
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine
CID 160749645
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378933
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
2-(3,5-diphenylphenyl)-4-phenyl-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571454

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine (CID 174255529) is 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine is C1=CCC(c2nc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?
The InChIKey is UUJGEIWCSLAGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3O/c1-3-13-34(14-4-1)35-23-25-36(26-24-35)37-27-29-39(30-28-37)50-53-49(38-15-5-2-6-16-38)54-51(55-50)40-31-32-48-46(33-40)52(45-21-11-12-22-47(45)56-48)43-19-9-7-17-41(43)42-18-8-10-20-44(42)52/h1-15,17-33,38H,16H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine has a molecular weight of 717.87 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 174255529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).