2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline

C51H46N4 — CID 59220964

IUPAC2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4cc(N5CCCCC5)ccc4c(-c4ccc5ccc6cccnc6c5n4)c4cc(N5CCCCC5)ccc34)cc21
InChIInChI=1S/C51H46N4/c1-51(2)44-14-6-5-13-38(44)39-21-17-35(30-45(39)51)47-40-22-19-37(55-28-9-4-10-29-55)32-43(40)48(41-23-20-36(31-42(41)47)54-26-7-3-8-27-54)46-24-18-34-16-15-33-12-11-25-52-49(33)50(34)53-46/h5-6,11-25,30-32H,3-4,7-10,26-29H2,1-2H3
InChIKeyWDZOMRDBQMPVLN-UHFFFAOYSA-N
MW714.96 g/mol
LogP12.71
Rot. Bonds4

About 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline

2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline (PubChem CID 59220964) has the molecular formula C51H46N4 and a molecular weight of 714.96 g/mol. Its IUPAC name is 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline
PubChem CID59220964
Molecular FormulaC51H46N4
Molecular Weight714.96 g/mol
Exact Mass714.37
IUPAC Name2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4cc(N5CCCCC5)ccc4c(-c4ccc5ccc6cccnc6c5n4)c4cc(N5CCCCC5)ccc34)cc21
InChIInChI=1S/C51H46N4/c1-51(2)44-14-6-5-13-38(44)39-21-17-35(30-45(39)51)47-40-22-19-37(55-28-9-4-10-29-55)32-43(40)48(41-23-20-36(31-42(41)47)54-26-7-3-8-27-54)46-24-18-34-16-15-33-12-11-25-52-49(33)50(34)53-46/h5-6,11-25,30-32H,3-4,7-10,26-29H2,1-2H3
InChIKeyWDZOMRDBQMPVLN-UHFFFAOYSA-N
XLogP12.71
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline?
The IUPAC name of 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline (CID 59220964) is 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5CCCCC5)ccc4c(-c4ccc5ccc6cccnc6c5n4)c4cc(N5CCCCC5)ccc34)cc21.
What is the InChIKey of 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline?
The InChIKey is WDZOMRDBQMPVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N4/c1-51(2)44-14-6-5-13-38(44)39-21-17-35(30-45(39)51)47-40-22-19-37(55-28-9-4-10-29-55)32-43(40)48(41-23-20-36(31-42(41)47)54-26-7-3-8-27-54)46-24-18-34-16-15-33-12-11-25-52-49(33)50(34)53-46/h5-6,11-25,30-32H,3-4,7-10,26-29H2,1-2H3.
What are the key properties of 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline?
2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline has a molecular weight of 714.96 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(9,9-dimethylfluoren-2-yl)-2,6-di(piperidin-1-yl)anthracen-9-yl]-1,10-phenanthroline is sourced from PubChem (CID 59220964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).