10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]

C50H31N5 — CID 59096374

IUPAC10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]
SMILESCN1c2ccccc2C2(c3ccccc3-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc32)c2cc(-c3ccc4ccc5cccnc5c4n3)ccc21
InChIInChI=1S/C50H31N5/c1-55-44-13-5-4-12-39(44)50(41-29-35(21-25-45(41)55)43-24-20-33-17-15-31-9-7-27-52-47(31)49(33)54-43)38-11-3-2-10-36(38)37-22-18-34(28-40(37)50)42-23-19-32-16-14-30-8-6-26-51-46(30)48(32)53-42/h2-29H,1H3
InChIKeyDDHKHJHWZSKBJI-UHFFFAOYSA-N
MW701.83 g/mol
LogP11.66
Rot. Bonds2

About 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]

10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene] (PubChem CID 59096374) has the molecular formula C50H31N5 and a molecular weight of 701.83 g/mol. Its IUPAC name is 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]
PubChem CID59096374
Molecular FormulaC50H31N5
Molecular Weight701.83 g/mol
Exact Mass701.26
IUPAC Name10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]
SMILESCN1c2ccccc2C2(c3ccccc3-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc32)c2cc(-c3ccc4ccc5cccnc5c4n3)ccc21
InChIInChI=1S/C50H31N5/c1-55-44-13-5-4-12-39(44)50(41-29-35(21-25-45(41)55)43-24-20-33-17-15-31-9-7-27-52-47(31)49(33)54-43)38-11-3-2-10-36(38)37-22-18-34(28-40(37)50)42-23-19-32-16-14-30-8-6-26-51-46(30)48(32)53-42/h2-29H,1H3
InChIKeyDDHKHJHWZSKBJI-UHFFFAOYSA-N
XLogP11.66
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]?
The IUPAC name of 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene] (CID 59096374) is 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene].
What is the SMILES notation for 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]?
The canonical SMILES for 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene] is CN1c2ccccc2C2(c3ccccc3-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc32)c2cc(-c3ccc4ccc5cccnc5c4n3)ccc21.
What is the InChIKey of 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]?
The InChIKey is DDHKHJHWZSKBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5/c1-55-44-13-5-4-12-39(44)50(41-29-35(21-25-45(41)55)43-24-20-33-17-15-31-9-7-27-52-47(31)49(33)54-43)38-11-3-2-10-36(38)37-22-18-34(28-40(37)50)42-23-19-32-16-14-30-8-6-26-51-46(30)48(32)53-42/h2-29H,1H3.
What are the key properties of 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene]?
10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene] has a molecular weight of 701.83 g/mol, XLogP of 11.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2,2'-bis(1,10-phenanthrolin-2-yl)spiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 59096374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).