7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole

C58H36N4O — CID 148620176

IUPAC7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole
SMILESc1ccc(C2=NC(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)NC(c3cccc4oc5cc6c(cc5c34)c3ccccc3n6-c3ccccc3)=N2)cc1
InChIInChI=1S/C58H36N4O/c1-3-16-35(17-4-1)55-59-56(36-30-31-41-40-22-9-13-27-48(40)58(49(41)32-36)46-25-11-7-20-38(46)39-21-8-12-26-47(39)58)61-57(60-55)43-24-15-29-52-54(43)45-33-44-42-23-10-14-28-50(42)62(37-18-5-2-6-19-37)51(44)34-53(45)63-52/h1-34,56H,(H,59,60,61)
InChIKeyNGCOYIQNLXDTSO-UHFFFAOYSA-N
MW804.95 g/mol
LogP13.52
Rot. Bonds4

About 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole

7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 148620176) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole
PubChem CID148620176
Molecular FormulaC58H36N4O
Molecular Weight804.95 g/mol
Exact Mass804.29
IUPAC Name7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole
SMILESc1ccc(C2=NC(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)NC(c3cccc4oc5cc6c(cc5c34)c3ccccc3n6-c3ccccc3)=N2)cc1
InChIInChI=1S/C58H36N4O/c1-3-16-35(17-4-1)55-59-56(36-30-31-41-40-22-9-13-27-48(40)58(49(41)32-36)46-25-11-7-20-38(46)39-21-8-12-26-47(39)58)61-57(60-55)43-24-15-29-52-54(43)45-33-44-42-23-10-14-28-50(42)62(37-18-5-2-6-19-37)51(44)34-53(45)63-52/h1-34,56H,(H,59,60,61)
InChIKeyNGCOYIQNLXDTSO-UHFFFAOYSA-N
XLogP13.52
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole with MolForge

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Related Compounds

5-[9-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]-7-phenylindolo[2,3-b]carbazole
CID 167200347
2-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-1-methyl-11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 165001762
2-[2-dibenzofuran-3-yl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 164975374
3-[9-[9-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 137218561
25-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-15-phenyl-11-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 145268764
3-[4-[9-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 166914794
1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 165010591
3-[9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 162698987
5-[9-[2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-11,11-dimethylindeno[1,2-b]carbazole
CID 170282863
9-[9-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-3-yl]-2,7-diphenylcarbazole
CID 167200274
5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 166699587
12-[4-[6-dibenzofuran-3-yl-2-(9-phenyldibenzofuran-3-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-5-phenylindolo[3,2-c]carbazole
CID 162363400

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole (CID 148620176) is 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole is c1ccc(C2=NC(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)NC(c3cccc4oc5cc6c(cc5c34)c3ccccc3n6-c3ccccc3)=N2)cc1.
What is the InChIKey of 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole?
The InChIKey is NGCOYIQNLXDTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c1-3-16-35(17-4-1)55-59-56(36-30-31-41-40-22-9-13-27-48(40)58(49(41)32-36)46-25-11-7-20-38(46)39-21-8-12-26-47(39)58)61-57(60-55)43-24-15-29-52-54(43)45-33-44-42-23-10-14-28-50(42)62(37-18-5-2-6-19-37)51(44)34-53(45)63-52/h1-34,56H,(H,59,60,61).
What are the key properties of 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole?
7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 804.95 g/mol, XLogP of 13.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[4-phenyl-2-(9,9'-spirobi[fluorene]-2-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 148620176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).