2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline

C50H32F2N4 — CID 71052517

IUPAC2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
SMILESCC1Cc2ccc(-c3ccc(C4(c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5cc(F)ccc5-c5ccc(F)cc54)cc3)nc2-c2ncccc21
InChIInChI=1S/C50H32F2N4/c1-29-26-34-13-23-45(56-48(34)49-39(29)5-3-25-54-49)31-10-16-36(17-11-31)50(42-27-37(51)18-20-40(42)41-21-19-38(52)28-43(41)50)35-14-8-30(9-15-35)44-22-12-33-7-6-32-4-2-24-53-46(32)47(33)55-44/h2-25,27-29H,26H2,1H3
InChIKeyTXDIOSYXNNACQZ-UHFFFAOYSA-N
MW726.83 g/mol
LogP11.87
Rot. Bonds4

About 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline

2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline (PubChem CID 71052517) has the molecular formula C50H32F2N4 and a molecular weight of 726.83 g/mol. Its IUPAC name is 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
PubChem CID71052517
Molecular FormulaC50H32F2N4
Molecular Weight726.83 g/mol
Exact Mass726.26
IUPAC Name2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline
SMILESCC1Cc2ccc(-c3ccc(C4(c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5cc(F)ccc5-c5ccc(F)cc54)cc3)nc2-c2ncccc21
InChIInChI=1S/C50H32F2N4/c1-29-26-34-13-23-45(56-48(34)49-39(29)5-3-25-54-49)31-10-16-36(17-11-31)50(42-27-37(51)18-20-40(42)41-21-19-38(52)28-43(41)50)35-14-8-30(9-15-35)44-22-12-33-7-6-32-4-2-24-53-46(32)47(33)55-44/h2-25,27-29H,26H2,1H3
InChIKeyTXDIOSYXNNACQZ-UHFFFAOYSA-N
XLogP11.87
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline (CID 71052517) is 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline is CC1Cc2ccc(-c3ccc(C4(c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5cc(F)ccc5-c5ccc(F)cc54)cc3)nc2-c2ncccc21.
What is the InChIKey of 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline?
The InChIKey is TXDIOSYXNNACQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F2N4/c1-29-26-34-13-23-45(56-48(34)49-39(29)5-3-25-54-49)31-10-16-36(17-11-31)50(42-27-37(51)18-20-40(42)41-21-19-38(52)28-43(41)50)35-14-8-30(9-15-35)44-22-12-33-7-6-32-4-2-24-53-46(32)47(33)55-44/h2-25,27-29H,26H2,1H3.
What are the key properties of 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline?
2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline has a molecular weight of 726.83 g/mol, XLogP of 11.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,7-difluoro-9-[4-(6-methyl-5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]fluoren-9-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 71052517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).