9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline

C78H42F2N6 — CID 134176116

IUPAC9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline
SMILESFc1ccc(-c2cccc(-c3ccc4c(-c5ccc6ccc7c(-c8ccc9ccc%10ccc(-c%11ccc(-c%12cccc(F)n%12)cc%11)nc%10c9n8)ccc8ccc5c6c87)cc5ccc(-c6ccc7c8c(cccc68)-c6ccccc6-7)nc5c4n3)c2)nc1
InChIInChI=1S/C78H42F2N6/c79-52-27-38-65(81-42-52)49-6-3-7-50(40-49)68-39-34-63-64(41-51-26-37-70(86-77(51)78(63)84-68)57-32-33-61-54-9-2-1-8-53(54)58-10-4-11-59(57)74(58)61)55-28-20-45-23-31-62-56(29-21-46-22-30-60(55)72(45)73(46)62)69-36-25-48-19-18-47-24-35-67(83-75(47)76(48)85-69)44-16-14-43(15-17-44)66-12-5-13-71(80)82-66/h1-42H
InChIKeyNEFBJWJLMRXVAX-UHFFFAOYSA-N
MW1101.23 g/mol
LogP20.31
Rot. Bonds7

About 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline

9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline (PubChem CID 134176116) has the molecular formula C78H42F2N6 and a molecular weight of 1101.23 g/mol. Its IUPAC name is 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline
PubChem CID134176116
Molecular FormulaC78H42F2N6
Molecular Weight1101.23 g/mol
Exact Mass1100.34
IUPAC Name9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline
SMILESFc1ccc(-c2cccc(-c3ccc4c(-c5ccc6ccc7c(-c8ccc9ccc%10ccc(-c%11ccc(-c%12cccc(F)n%12)cc%11)nc%10c9n8)ccc8ccc5c6c87)cc5ccc(-c6ccc7c8c(cccc68)-c6ccccc6-7)nc5c4n3)c2)nc1
InChIInChI=1S/C78H42F2N6/c79-52-27-38-65(81-42-52)49-6-3-7-50(40-49)68-39-34-63-64(41-51-26-37-70(86-77(51)78(63)84-68)57-32-33-61-54-9-2-1-8-53(54)58-10-4-11-59(57)74(58)61)55-28-20-45-23-31-62-56(29-21-46-22-30-60(55)72(45)73(46)62)69-36-25-48-19-18-47-24-35-67(83-75(47)76(48)85-69)44-16-14-43(15-17-44)66-12-5-13-71(80)82-66/h1-42H
InChIKeyNEFBJWJLMRXVAX-UHFFFAOYSA-N
XLogP20.31
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.23
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline?
The IUPAC name of 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline (CID 134176116) is 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline?
The canonical SMILES for 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline is Fc1ccc(-c2cccc(-c3ccc4c(-c5ccc6ccc7c(-c8ccc9ccc%10ccc(-c%11ccc(-c%12cccc(F)n%12)cc%11)nc%10c9n8)ccc8ccc5c6c87)cc5ccc(-c6ccc7c8c(cccc68)-c6ccccc6-7)nc5c4n3)c2)nc1.
What is the InChIKey of 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline?
The InChIKey is NEFBJWJLMRXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42F2N6/c79-52-27-38-65(81-42-52)49-6-3-7-50(40-49)68-39-34-63-64(41-51-26-37-70(86-77(51)78(63)84-68)57-32-33-61-54-9-2-1-8-53(54)58-10-4-11-59(57)74(58)61)55-28-20-45-23-31-62-56(29-21-46-22-30-60(55)72(45)73(46)62)69-36-25-48-19-18-47-24-35-67(83-75(47)76(48)85-69)44-16-14-43(15-17-44)66-12-5-13-71(80)82-66/h1-42H.
What are the key properties of 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline?
9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline has a molecular weight of 1101.23 g/mol, XLogP of 20.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoranthen-3-yl-2-[3-(5-fluoro-2-pyridinyl)phenyl]-5-[6-[9-[4-(6-fluoro-2-pyridinyl)phenyl]-1,10-phenanthrolin-2-yl]pyren-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 134176116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).