5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole

C42H26F2N8O2 — CID 154592381

IUPAC5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole
SMILESFc1ccnc(-n2c3cc(Oc4cccc(-n5cccn5)c4)ccc3c3c2c2ccc(Oc4cccc(-n5cccn5)c4)cc2n3-c2cc(F)ccn2)c1
InChIInChI=1S/C42H26F2N8O2/c43-27-13-17-45-39(21-27)51-37-25-33(53-31-7-1-5-29(23-31)49-19-3-15-47-49)9-11-35(37)41-42(51)36-12-10-34(26-38(36)52(41)40-22-28(44)14-18-46-40)54-32-8-2-6-30(24-32)50-20-4-16-48-50/h1-26H
InChIKeyRDWYTUBWPAUUPE-UHFFFAOYSA-N
MW712.72 g/mol
LogP9.75
Rot. Bonds8

About 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole

5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole (PubChem CID 154592381) has the molecular formula C42H26F2N8O2 and a molecular weight of 712.72 g/mol. Its IUPAC name is 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole.

Molecular Properties

Compound Name5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole
PubChem CID154592381
Molecular FormulaC42H26F2N8O2
Molecular Weight712.72 g/mol
Exact Mass712.21
IUPAC Name5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole
SMILESFc1ccnc(-n2c3cc(Oc4cccc(-n5cccn5)c4)ccc3c3c2c2ccc(Oc4cccc(-n5cccn5)c4)cc2n3-c2cc(F)ccn2)c1
InChIInChI=1S/C42H26F2N8O2/c43-27-13-17-45-39(21-27)51-37-25-33(53-31-7-1-5-29(23-31)49-19-3-15-47-49)9-11-35(37)41-42(51)36-12-10-34(26-38(36)52(41)40-22-28(44)14-18-46-40)54-32-8-2-6-30(24-32)50-20-4-16-48-50/h1-26H
InChIKeyRDWYTUBWPAUUPE-UHFFFAOYSA-N
XLogP9.75
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole?
The IUPAC name of 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole (CID 154592381) is 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole.
What is the SMILES notation for 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole?
The canonical SMILES for 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole is Fc1ccnc(-n2c3cc(Oc4cccc(-n5cccn5)c4)ccc3c3c2c2ccc(Oc4cccc(-n5cccn5)c4)cc2n3-c2cc(F)ccn2)c1.
What is the InChIKey of 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole?
The InChIKey is RDWYTUBWPAUUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F2N8O2/c43-27-13-17-45-39(21-27)51-37-25-33(53-31-7-1-5-29(23-31)49-19-3-15-47-49)9-11-35(37)41-42(51)36-12-10-34(26-38(36)52(41)40-22-28(44)14-18-46-40)54-32-8-2-6-30(24-32)50-20-4-16-48-50/h1-26H.
What are the key properties of 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole?
5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole has a molecular weight of 712.72 g/mol, XLogP of 9.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-fluoro-2-pyridinyl)-2,7-bis(3-pyrazol-1-ylphenoxy)indolo[3,2-b]indole is sourced from PubChem (CID 154592381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).