2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline

C58H48N2 — CID 23405066

IUPAC2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cccc2c1C(C(C)c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C(C)C5c6ccccc6Cc6cccc(C)c65)nc4c3n1)c1ccccc1C2
InChIInChI=1S/C58H48N2/c1-35-17-15-25-43-31-41-23-11-13-27-45(41)55(53(35)43)37(3)51-33-49(39-19-7-5-8-20-39)47-29-30-48-50(40-21-9-6-10-22-40)34-52(60-58(48)57(47)59-51)38(4)56-46-28-14-12-24-42(46)32-44-26-16-18-36(2)54(44)56/h5-30,33-34,37-38,55-56H,31-32H2,1-4H3
InChIKeyXVBJXCNTWPEZSP-UHFFFAOYSA-N
MW773.04 g/mol
LogP14.41
Rot. Bonds6

About 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline

2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline (PubChem CID 23405066) has the molecular formula C58H48N2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline
PubChem CID23405066
Molecular FormulaC58H48N2
Molecular Weight773.04 g/mol
Exact Mass772.38
IUPAC Name2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cccc2c1C(C(C)c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C(C)C5c6ccccc6Cc6cccc(C)c65)nc4c3n1)c1ccccc1C2
InChIInChI=1S/C58H48N2/c1-35-17-15-25-43-31-41-23-11-13-27-45(41)55(53(35)43)37(3)51-33-49(39-19-7-5-8-20-39)47-29-30-48-50(40-21-9-6-10-22-40)34-52(60-58(48)57(47)59-51)38(4)56-46-28-14-12-24-42(46)32-44-26-16-18-36(2)54(44)56/h5-30,33-34,37-38,55-56H,31-32H2,1-4H3
InChIKeyXVBJXCNTWPEZSP-UHFFFAOYSA-N
XLogP14.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.04
LogP ≤ 514.41
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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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline (CID 23405066) is 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline is Cc1cccc2c1C(C(C)c1cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C(C)C5c6ccccc6Cc6cccc(C)c65)nc4c3n1)c1ccccc1C2.
What is the InChIKey of 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is XVBJXCNTWPEZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2/c1-35-17-15-25-43-31-41-23-11-13-27-45(41)55(53(35)43)37(3)51-33-49(39-19-7-5-8-20-39)47-29-30-48-50(40-21-9-6-10-22-40)34-52(60-58(48)57(47)59-51)38(4)56-46-28-14-12-24-42(46)32-44-26-16-18-36(2)54(44)56/h5-30,33-34,37-38,55-56H,31-32H2,1-4H3.
What are the key properties of 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline?
2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 773.04 g/mol, XLogP of 14.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[1-(1-methyl-9,10-dihydroanthracen-9-yl)ethyl]-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 23405066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).