4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline

C90H54N12 — CID 59672322

IUPAC4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline
SMILESc1ccc(-c2ccc3c(-c4c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c4-c4ccnc5cc(-c6ccccn6)ccc45)ccnc3c2)nc1
InChIInChI=1S/C90H54N12/c1-7-37-91-73(13-1)55-19-25-61-67(31-43-97-79(61)49-55)85-86(68-32-44-98-80-50-56(20-26-62(68)80)74-14-2-8-38-92-74)88(70-34-46-100-82-52-58(22-28-64(70)82)76-16-4-10-40-94-76)90(72-36-48-102-84-54-60(24-30-66(72)84)78-18-6-12-42-96-78)89(71-35-47-101-83-53-59(23-29-65(71)83)77-17-5-11-41-95-77)87(85)69-33-45-99-81-51-57(21-27-63(69)81)75-15-3-9-39-93-75/h1-54H
InChIKeyNZBSEJDABWSXGD-UHFFFAOYSA-N
MW1303.51 g/mol
LogP21.35
Rot. Bonds12

About 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline

4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline (PubChem CID 59672322) has the molecular formula C90H54N12 and a molecular weight of 1303.51 g/mol. Its IUPAC name is 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline.

Molecular Properties

Compound Name4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline
PubChem CID59672322
Molecular FormulaC90H54N12
Molecular Weight1303.51 g/mol
Exact Mass1302.46
IUPAC Name4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline
SMILESc1ccc(-c2ccc3c(-c4c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c4-c4ccnc5cc(-c6ccccn6)ccc45)ccnc3c2)nc1
InChIInChI=1S/C90H54N12/c1-7-37-91-73(13-1)55-19-25-61-67(31-43-97-79(61)49-55)85-86(68-32-44-98-80-50-56(20-26-62(68)80)74-14-2-8-38-92-74)88(70-34-46-100-82-52-58(22-28-64(70)82)76-16-4-10-40-94-76)90(72-36-48-102-84-54-60(24-30-66(72)84)78-18-6-12-42-96-78)89(71-35-47-101-83-53-59(23-29-65(71)83)77-17-5-11-41-95-77)87(85)69-33-45-99-81-51-57(21-27-63(69)81)75-15-3-9-39-93-75/h1-54H
InChIKeyNZBSEJDABWSXGD-UHFFFAOYSA-N
XLogP21.35
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.51
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline?
The IUPAC name of 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline (CID 59672322) is 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline.
What is the SMILES notation for 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline?
The canonical SMILES for 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline is c1ccc(-c2ccc3c(-c4c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c(-c5ccnc6cc(-c7ccccn7)ccc56)c4-c4ccnc5cc(-c6ccccn6)ccc45)ccnc3c2)nc1.
What is the InChIKey of 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline?
The InChIKey is NZBSEJDABWSXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N12/c1-7-37-91-73(13-1)55-19-25-61-67(31-43-97-79(61)49-55)85-86(68-32-44-98-80-50-56(20-26-62(68)80)74-14-2-8-38-92-74)88(70-34-46-100-82-52-58(22-28-64(70)82)76-16-4-10-40-94-76)90(72-36-48-102-84-54-60(24-30-66(72)84)78-18-6-12-42-96-78)89(71-35-47-101-83-53-59(23-29-65(71)83)77-17-5-11-41-95-77)87(85)69-33-45-99-81-51-57(21-27-63(69)81)75-15-3-9-39-93-75/h1-54H.
What are the key properties of 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline?
4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline has a molecular weight of 1303.51 g/mol, XLogP of 21.35, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4,5,6-pentakis(7-pyridin-2-ylquinolin-4-yl)phenyl]-7-pyridin-2-ylquinoline is sourced from PubChem (CID 59672322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).