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

C55H38N4O — CID 163570159

IUPAC8-[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
SMILESc1ccc(C2N=C(c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4cc(-c6cccc7ccncc67)ccc4-5)cc3)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C55H38N4O/c1-3-12-37(13-4-1)52-57-53(38-14-5-2-6-15-38)59-54(58-52)39-24-22-35(23-25-39)40-26-28-43-44-29-27-41(42-17-11-16-36-30-31-56-34-45(36)42)33-49(44)55(48(43)32-40)46-18-7-9-20-50(46)60-51-21-10-8-19-47(51)55/h1-34,52-53,57H,(H,58,59)
InChIKeyFYQJRZDUKVFABC-UHFFFAOYSA-N
MW770.94 g/mol
LogP12.37
Rot. Bonds5

About 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

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 (PubChem CID 163570159) has the molecular formula C55H38N4O and a molecular weight of 770.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID163570159
Molecular FormulaC55H38N4O
Molecular Weight770.94 g/mol
Exact Mass770.30
IUPAC Name8-[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
SMILESc1ccc(C2N=C(c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4cc(-c6cccc7ccncc67)ccc4-5)cc3)NC(c3ccccc3)N2)cc1
InChIInChI=1S/C55H38N4O/c1-3-12-37(13-4-1)52-57-53(38-14-5-2-6-15-38)59-54(58-52)39-24-22-35(23-25-39)40-26-28-43-44-29-27-41(42-17-11-16-36-30-31-56-34-45(36)42)33-49(44)55(48(43)32-40)46-18-7-9-20-50(46)60-51-21-10-8-19-47(51)55/h1-34,52-53,57H,(H,58,59)
InChIKeyFYQJRZDUKVFABC-UHFFFAOYSA-N
XLogP12.37
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.94
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100996
4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146321879
2,4,6-tri(spiro[fluorene-9,9'-xanthene]-2'-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 147530419
5-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-(4-naphthalen-1-ylphenyl)phenyl]phenyl]benzo[c][2,7]naphthyridine
CID 129200720
2-phenyl-4-(4-phenylphenyl)-6-[3-(7-phenylspiro[fluorene-9,9'-xanthene]-2-yl)phenyl]-1,2,5,6-tetrahydropyrimidine
CID 129263627
6-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-2-yl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099540
2,4-diphenyl-6-[3-(7-pyridin-3-ylspiro[fluorene-9,9'-xanthene]-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 129263235
6-[7-(9,9-dimethylfluoren-4-yl)-9,9-diphenylfluoren-2-yl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 126543844
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-(17-phenylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-xanthene]-11-yl)pyridine
CID 134571333
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170410069
6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 142504715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2N=C(c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4cc(-c6cccc7ccncc67)ccc4-5)cc3)NC(c3ccccc3)N2)cc1.
What is the InChIKey of 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?
The InChIKey is FYQJRZDUKVFABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4O/c1-3-12-37(13-4-1)52-57-53(38-14-5-2-6-15-38)59-54(58-52)39-24-22-35(23-25-39)40-26-28-43-44-29-27-41(42-17-11-16-36-30-31-56-34-45(36)42)33-49(44)55(48(43)32-40)46-18-7-9-20-50(46)60-51-21-10-8-19-47(51)55/h1-34,52-53,57H,(H,58,59).
What are the key properties of 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?
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 has a molecular weight of 770.94 g/mol, XLogP of 12.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163570159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).