3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline

C72H40N6O2 — CID 138662522

IUPAC3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
SMILESc1cc(-c2ccc3c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)c4oc5ccccc5c4nc3c2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6c7ccccc7nc7c6oc6ccccc67)c5)nc4c3n2)c1
InChIInChI=1S/C72H40N6O2/c1-4-21-59-52(18-1)63(71-69(77-59)54-19-2-5-22-61(54)79-71)50-15-8-14-49(38-50)58-35-31-44-27-26-43-30-34-56(75-67(43)68(44)76-58)47-12-7-11-45(37-47)46-28-32-53-60(40-46)78-70-55-20-3-6-23-62(55)80-72(70)64(53)51-16-9-13-48(39-51)57-33-29-42-25-24-41-17-10-36-73-65(41)66(42)74-57/h1-40H
InChIKeyQILRCACXAMIKHX-UHFFFAOYSA-N
MW1021.15 g/mol
LogP18.78
Rot. Bonds6

About 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline

3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline (PubChem CID 138662522) has the molecular formula C72H40N6O2 and a molecular weight of 1021.15 g/mol. Its IUPAC name is 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline.

Molecular Properties

Compound Name3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
PubChem CID138662522
Molecular FormulaC72H40N6O2
Molecular Weight1021.15 g/mol
Exact Mass1020.32
IUPAC Name3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
SMILESc1cc(-c2ccc3c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)c4oc5ccccc5c4nc3c2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6c7ccccc7nc7c6oc6ccccc67)c5)nc4c3n2)c1
InChIInChI=1S/C72H40N6O2/c1-4-21-59-52(18-1)63(71-69(77-59)54-19-2-5-22-61(54)79-71)50-15-8-14-49(38-50)58-35-31-44-27-26-43-30-34-56(75-67(43)68(44)76-58)47-12-7-11-45(37-47)46-28-32-53-60(40-46)78-70-55-20-3-6-23-62(55)80-72(70)64(53)51-16-9-13-48(39-51)57-33-29-42-25-24-41-17-10-36-73-65(41)66(42)74-57/h1-40H
InChIKeyQILRCACXAMIKHX-UHFFFAOYSA-N
XLogP18.78
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.15
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline?
The IUPAC name of 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline (CID 138662522) is 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline.
What is the SMILES notation for 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline?
The canonical SMILES for 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline is c1cc(-c2ccc3c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)c4oc5ccccc5c4nc3c2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6c7ccccc7nc7c6oc6ccccc67)c5)nc4c3n2)c1.
What is the InChIKey of 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline?
The InChIKey is QILRCACXAMIKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N6O2/c1-4-21-59-52(18-1)63(71-69(77-59)54-19-2-5-22-61(54)79-71)50-15-8-14-49(38-50)58-35-31-44-27-26-43-30-34-56(75-67(43)68(44)76-58)47-12-7-11-45(37-47)46-28-32-53-60(40-46)78-70-55-20-3-6-23-62(55)80-72(70)64(53)51-16-9-13-48(39-51)57-33-29-42-25-24-41-17-10-36-73-65(41)66(42)74-57/h1-40H.
What are the key properties of 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline?
3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline has a molecular weight of 1021.15 g/mol, XLogP of 18.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9-[3-([1]benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline is sourced from PubChem (CID 138662522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).