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

C46H35N3O — CID 130379799

IUPAC6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CC(C2=NC(c3ccc(-c4ccccc4)cc3)NC(c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)N2)=CCC1
InChIInChI=1S/C46H35N3O/c1-3-14-30(15-4-1)31-26-28-33(29-27-31)44-47-43(32-16-5-2-6-17-32)48-45(49-44)36-20-13-24-40-42(36)50-41-25-12-11-23-39(41)46(40)37-21-9-7-18-34(37)35-19-8-10-22-38(35)46/h1,3-5,7-29,44-45,49H,2,6H2,(H,47,48)
InChIKeyDQRLOQSSUSTAMA-UHFFFAOYSA-N
MW645.81 g/mol
LogP10.39
Rot. Bonds4

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

6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 130379799) has the molecular formula C46H35N3O and a molecular weight of 645.81 g/mol. Its IUPAC name is 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID130379799
Molecular FormulaC46H35N3O
Molecular Weight645.81 g/mol
Exact Mass645.28
IUPAC Name6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CC(C2=NC(c3ccc(-c4ccccc4)cc3)NC(c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)N2)=CCC1
InChIInChI=1S/C46H35N3O/c1-3-14-30(15-4-1)31-26-28-33(29-27-31)44-47-43(32-16-5-2-6-17-32)48-45(49-44)36-20-13-24-40-42(36)50-41-25-12-11-23-39(41)46(40)37-21-9-7-18-34(37)35-19-8-10-22-38(35)46/h1,3-5,7-29,44-45,49H,2,6H2,(H,47,48)
InChIKeyDQRLOQSSUSTAMA-UHFFFAOYSA-N
XLogP10.39
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146321879
2-(9,9-diphenylfluoren-4-yl)-6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100994
2,4,6-tri(spiro[fluorene-9,9'-xanthene]-2'-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 147530419
12,12-dimethyl-5-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-11-spiro[fluorene-9,9'-xanthene]-2-ylindeno[2,1-a]carbazole
CID 146321981
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100996
4-[3-[4-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydroquinazoline
CID 166914687
4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile
CID 146322016
4,6-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
8-[7-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]isoquinoline
CID 163570159
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 130379799) is 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine is C1=CC(C2=NC(c3ccc(-c4ccccc4)cc3)NC(c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)N2)=CCC1.
What is the InChIKey of 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is DQRLOQSSUSTAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3O/c1-3-14-30(15-4-1)31-26-28-33(29-27-31)44-47-43(32-16-5-2-6-17-32)48-45(49-44)36-20-13-24-40-42(36)50-41-25-12-11-23-39(41)46(40)37-21-9-7-18-34(37)35-19-8-10-22-38(35)46/h1,3-5,7-29,44-45,49H,2,6H2,(H,47,48).
What are the key properties of 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine?
6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 645.81 g/mol, XLogP of 10.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 130379799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).