2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline

C62H36N6 — CID 59219818

IUPAC2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3c4ccc(-n5c6ccccc6c6ccccc65)cc4c(-c4ccc5ccc6cccnc6c5n4)c4ccc(-n5c6ccccc6c6ccccc65)cc34)nc12
InChIInChI=1S/C62H36N6/c1-5-17-53-43(13-1)44-14-2-6-18-54(44)67(53)41-27-29-47-49(35-41)57(51-31-25-39-23-21-37-11-9-33-63-59(37)61(39)65-51)48-30-28-42(68-55-19-7-3-15-45(55)46-16-4-8-20-56(46)68)36-50(48)58(47)52-32-26-40-24-22-38-12-10-34-64-60(38)62(40)66-52/h1-36H
InChIKeyBWGXJRCACYAYGH-UHFFFAOYSA-N
MW865.01 g/mol
LogP15.71
Rot. Bonds4

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

2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline (PubChem CID 59219818) has the molecular formula C62H36N6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
PubChem CID59219818
Molecular FormulaC62H36N6
Molecular Weight865.01 g/mol
Exact Mass864.30
IUPAC Name2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3c4ccc(-n5c6ccccc6c6ccccc65)cc4c(-c4ccc5ccc6cccnc6c5n4)c4ccc(-n5c6ccccc6c6ccccc65)cc34)nc12
InChIInChI=1S/C62H36N6/c1-5-17-53-43(13-1)44-14-2-6-18-54(44)67(53)41-27-29-47-49(35-41)57(51-31-25-39-23-21-37-11-9-33-63-59(37)61(39)65-51)48-30-28-42(68-55-19-7-3-15-45(55)46-16-4-8-20-56(46)68)36-50(48)58(47)52-32-26-40-24-22-38-12-10-34-64-60(38)62(40)66-52/h1-36H
InChIKeyBWGXJRCACYAYGH-UHFFFAOYSA-N
XLogP15.71
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 515.71
H-Bond Donors ≤ 50
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-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The IUPAC name of 2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline (CID 59219818) is 2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3c4ccc(-n5c6ccccc6c6ccccc65)cc4c(-c4ccc5ccc6cccnc6c5n4)c4ccc(-n5c6ccccc6c6ccccc65)cc34)nc12.
What is the InChIKey of 2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
The InChIKey is BWGXJRCACYAYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6/c1-5-17-53-43(13-1)44-14-2-6-18-54(44)67(53)41-27-29-47-49(35-41)57(51-31-25-39-23-21-37-11-9-33-63-59(37)61(39)65-51)48-30-28-42(68-55-19-7-3-15-45(55)46-16-4-8-20-56(46)68)36-50(48)58(47)52-32-26-40-24-22-38-12-10-34-64-60(38)62(40)66-52/h1-36H.
What are the key properties of 2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?
2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline has a molecular weight of 865.01 g/mol, XLogP of 15.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(carbazol-9-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline is sourced from PubChem (CID 59219818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).