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

C52H37N3O — CID 163821376

IUPAC2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(C4=CC5Oc6ccccc6C6(c7ccccc7-c7ccccc76)C5C=C4)cc3)n2)=C1
InChIInChI=1S/C52H37N3O/c1-3-15-36(16-4-1)49-53-50(37-17-5-2-6-18-37)55-51(54-49)42-22-8-7-19-39(42)35-29-27-34(28-30-35)38-31-32-46-48(33-38)56-47-26-14-13-25-45(47)52(46)43-23-11-9-20-40(43)41-21-10-12-24-44(41)52/h1-5,7-17,19-33,46,48H,6,18H2
InChIKeyNVRUMWLYUWRPIQ-UHFFFAOYSA-N
MW719.89 g/mol
LogP11.95
Rot. Bonds5

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

2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 163821376) has the molecular formula C52H37N3O and a molecular weight of 719.89 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
PubChem CID163821376
Molecular FormulaC52H37N3O
Molecular Weight719.89 g/mol
Exact Mass719.29
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(C4=CC5Oc6ccccc6C6(c7ccccc7-c7ccccc76)C5C=C4)cc3)n2)=C1
InChIInChI=1S/C52H37N3O/c1-3-15-36(16-4-1)49-53-50(37-17-5-2-6-18-37)55-51(54-49)42-22-8-7-19-39(42)35-29-27-34(28-30-35)38-31-32-46-48(33-38)56-47-26-14-13-25-45(47)52(46)43-23-11-9-20-40(43)41-21-10-12-24-44(41)52/h1-5,7-17,19-33,46,48H,6,18H2
InChIKeyNVRUMWLYUWRPIQ-UHFFFAOYSA-N
XLogP11.95
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-4-[3-[2'-[2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]-6-(2-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine
CID 155443238
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-6'-yl-1,3,5-triazine
CID 123961039
2-cyclohexa-1,3-dien-1-yl-4-(3-phenylcyclohexa-2,4-dien-1-yl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 174012751
2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163545940
2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 163502299
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
4-[3-[4-cyclohexa-1,3-dien-1-yl-6-(9,9-diphenylxanthen-1-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163804992
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 138484756
4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 130379868
2,4-diphenyl-6-(8-spiro[4a,5,6,9a-tetrahydrothioxanthene-9,9'-fluorene]-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 146326950
3-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-N,N-bis(4-phenylphenyl)aniline
CID 170297555
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-[2-[3-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198719

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine (CID 163821376) is 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine is C1=CCCC(c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(C4=CC5Oc6ccccc6C6(c7ccccc7-c7ccccc76)C5C=C4)cc3)n2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is NVRUMWLYUWRPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O/c1-3-15-36(16-4-1)49-53-50(37-17-5-2-6-18-37)55-51(54-49)42-22-8-7-19-39(42)35-29-27-34(28-30-35)38-31-32-46-48(33-38)56-47-26-14-13-25-45(47)52(46)43-23-11-9-20-40(43)41-21-10-12-24-44(41)52/h1-5,7-17,19-33,46,48H,6,18H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine?
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 719.89 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 163821376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).