2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine

C59H36N2 — CID 138600218

IUPAC2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H36N2/c1-3-16-37(17-4-1)55-36-56(61-58(60-55)38-18-5-2-6-19-38)40-30-32-48-49(35-40)43-21-8-7-20-42(43)47-26-15-25-41(57(47)48)39-31-33-54-50(34-39)46-24-11-14-29-53(46)59(54)51-27-12-9-22-44(51)45-23-10-13-28-52(45)59/h1-36H
InChIKeyNPTYOVUZWKUMCJ-UHFFFAOYSA-N
MW772.95 g/mol
LogP14.95
Rot. Bonds4

About 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine

2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine (PubChem CID 138600218) has the molecular formula C59H36N2 and a molecular weight of 772.95 g/mol. Its IUPAC name is 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine
PubChem CID138600218
Molecular FormulaC59H36N2
Molecular Weight772.95 g/mol
Exact Mass772.29
IUPAC Name2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H36N2/c1-3-16-37(17-4-1)55-36-56(61-58(60-55)38-18-5-2-6-19-38)40-30-32-48-49(35-40)43-21-8-7-20-42(43)47-26-15-25-41(57(47)48)39-31-33-54-50(34-39)46-24-11-14-29-53(46)59(54)51-27-12-9-22-44(51)45-23-10-13-28-52(45)59/h1-36H
InChIKeyNPTYOVUZWKUMCJ-UHFFFAOYSA-N
XLogP14.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine
CID 138600066
2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine
CID 138599979
4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 138599973
4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 138600177
4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 138600008
4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine
CID 138600013
4-(5-dibenzofuran-2-yltriphenylen-2-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[5-(9,9-diphenylfluoren-3-yl)triphenylen-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160704637
2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138600050
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]-2,6-diphenylpyridine;4-[5-(9,9-diphenylfluoren-3-yl)triphenylen-2-yl]-2,6-diphenylpyridine;2,6-diphenyl-4-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyridine
CID 158530956
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-3-ylpyrimidine
CID 155186130
4-[3-(5-dibenzofuran-3-yltriphenylen-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine;4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine;4-[3-[5-(9,9-diphenylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine;2,4-diphenyl-6-[3-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]phenyl]pyrimidine
CID 159973968

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine (CID 138600218) is 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine?
The InChIKey is NPTYOVUZWKUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2/c1-3-16-37(17-4-1)55-36-56(61-58(60-55)38-18-5-2-6-19-38)40-30-32-48-49(35-40)43-21-8-7-20-42(43)47-26-15-25-41(57(47)48)39-31-33-54-50(34-39)46-24-11-14-29-53(46)59(54)51-27-12-9-22-44(51)45-23-10-13-28-52(45)59/h1-36H.
What are the key properties of 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine?
2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine has a molecular weight of 772.95 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]pyrimidine is sourced from PubChem (CID 138600218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).