2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol

C56H37N5O — CID 137255028

IUPAC2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccc(-c8ccccc8O)nc7c6n5)n4)c4ccccc34)cc21
InChIInChI=1S/C56H37N5O/c1-56(2)44-22-12-10-16-37(44)38-29-26-36(32-45(38)56)49-39-17-6-8-19-41(39)50(42-20-9-7-18-40(42)49)55-60-53(35-14-4-3-5-15-35)59-54(61-55)47-31-28-34-25-24-33-27-30-46(57-51(33)52(34)58-47)43-21-11-13-23-48(43)62/h3-32,62H,1-2H3
InChIKeyDEPSAMRGGJUSAA-UHFFFAOYSA-N
MW795.95 g/mol
LogP13.62
Rot. Bonds5

About 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol

2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol (PubChem CID 137255028) has the molecular formula C56H37N5O and a molecular weight of 795.95 g/mol. Its IUPAC name is 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol.

Molecular Properties

Compound Name2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol
PubChem CID137255028
Molecular FormulaC56H37N5O
Molecular Weight795.95 g/mol
Exact Mass795.30
IUPAC Name2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccc(-c8ccccc8O)nc7c6n5)n4)c4ccccc34)cc21
InChIInChI=1S/C56H37N5O/c1-56(2)44-22-12-10-16-37(44)38-29-26-36(32-45(38)56)49-39-17-6-8-19-41(39)50(42-20-9-7-18-40(42)49)55-60-53(35-14-4-3-5-15-35)59-54(61-55)47-31-28-34-25-24-33-27-30-46(57-51(33)52(34)58-47)43-21-11-13-23-48(43)62/h3-32,62H,1-2H3
InChIKeyDEPSAMRGGJUSAA-UHFFFAOYSA-N
XLogP13.62
TPSA84.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.95
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol?
The IUPAC name of 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol (CID 137255028) is 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol.
What is the SMILES notation for 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol?
The canonical SMILES for 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccc(-c8ccccc8O)nc7c6n5)n4)c4ccccc34)cc21.
What is the InChIKey of 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol?
The InChIKey is DEPSAMRGGJUSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5O/c1-56(2)44-22-12-10-16-37(44)38-29-26-36(32-45(38)56)49-39-17-6-8-19-41(39)50(42-20-9-7-18-40(42)49)55-60-53(35-14-4-3-5-15-35)59-54(61-55)47-31-28-34-25-24-33-27-30-46(57-51(33)52(34)58-47)43-21-11-13-23-48(43)62/h3-32,62H,1-2H3.
What are the key properties of 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol?
2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol has a molecular weight of 795.95 g/mol, XLogP of 13.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-1,10-phenanthrolin-2-yl]phenol is sourced from PubChem (CID 137255028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).