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

C47H37N3O — CID 154940284

IUPAC2-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
SMILESC=C1/C=C(/c2nc(-c3ccccc3)nc(C3C=CC=CC3)n2)CCCc2ccc(-c3ccccc3)cc2C12c1ccccc1Oc1ccccc12
InChIInChI=1S/C47H37N3O/c1-32-30-38(46-49-44(35-18-7-3-8-19-35)48-45(50-46)36-20-9-4-10-21-36)23-15-22-34-28-29-37(33-16-5-2-6-17-33)31-41(34)47(32)39-24-11-13-26-42(39)51-43-27-14-12-25-40(43)47/h2-14,16-20,24-31,36H,1,15,21-23H2/b38-30+
InChIKeyMMFSSSDJIGEQAT-BIXQXLNPSA-N
MW659.83 g/mol
LogP11.22
Rot. Bonds4

About 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

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 (PubChem CID 154940284) has the molecular formula C47H37N3O and a molecular weight of 659.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID154940284
Molecular FormulaC47H37N3O
Molecular Weight659.83 g/mol
Exact Mass659.29
IUPAC Name2-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
SMILESC=C1/C=C(/c2nc(-c3ccccc3)nc(C3C=CC=CC3)n2)CCCc2ccc(-c3ccccc3)cc2C12c1ccccc1Oc1ccccc12
InChIInChI=1S/C47H37N3O/c1-32-30-38(46-49-44(35-18-7-3-8-19-35)48-45(50-46)36-20-9-4-10-21-36)23-15-22-34-28-29-37(33-16-5-2-6-17-33)31-41(34)47(32)39-24-11-13-26-42(39)51-43-27-14-12-25-40(43)47/h2-14,16-20,24-31,36H,1,15,21-23H2/b38-30+
InChIKeyMMFSSSDJIGEQAT-BIXQXLNPSA-N
XLogP11.22
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
CID 146388549
10-[4-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 163739156
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-1,3,5-triazine
CID 153297845
2-[4-(9,9-diphenylxanthen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146388551
5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 123697495
2-(9,9-diphenylxanthen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388734
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C=C(/c2nc(-c3ccccc3)nc(C3C=CC=CC3)n2)CCCc2ccc(-c3ccccc3)cc2C12c1ccccc1Oc1ccccc12.
What is the InChIKey of 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?
The InChIKey is MMFSSSDJIGEQAT-BIXQXLNPSA-N. The full InChI is InChI=1S/C47H37N3O/c1-32-30-38(46-49-44(35-18-7-3-8-19-35)48-45(50-46)36-20-9-4-10-21-36)23-15-22-34-28-29-37(33-16-5-2-6-17-33)31-41(34)47(32)39-24-11-13-26-42(39)51-43-27-14-12-25-40(43)47/h2-14,16-20,24-31,36H,1,15,21-23H2/b38-30+.
What are the key properties of 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?
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 has a molecular weight of 659.83 g/mol, XLogP of 11.22, 4 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-[(7E)-6-methylidene-3-phenylspiro[10,11-dihydro-9H-benzo[9]annulene-5,9'-xanthene]-8-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 154940284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).