2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole

C52H32N4O2 — CID 135252110

IUPAC2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c3c(-c4ccccc4-c4nc5ccccc5o4)cccc3c3c4cccc(-c5ccccc5-c5nc6ccccc6o5)c4n(-c4ccccc4)c32)cc1
InChIInChI=1S/C52H32N4O2/c1-3-17-33(18-4-1)55-48-37(35-21-7-9-23-39(35)50-53-43-29-11-13-31-45(43)57-50)25-15-27-41(48)47-42-28-16-26-38(49(42)56(52(47)55)34-19-5-2-6-20-34)36-22-8-10-24-40(36)51-54-44-30-12-14-32-46(44)58-51/h1-32H
InChIKeyYPQOQLDQNGRANP-UHFFFAOYSA-N
MW744.85 g/mol
LogP13.68
Rot. Bonds6

About 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole

2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole (PubChem CID 135252110) has the molecular formula C52H32N4O2 and a molecular weight of 744.85 g/mol. Its IUPAC name is 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole
PubChem CID135252110
Molecular FormulaC52H32N4O2
Molecular Weight744.85 g/mol
Exact Mass744.25
IUPAC Name2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c3c(-c4ccccc4-c4nc5ccccc5o4)cccc3c3c4cccc(-c5ccccc5-c5nc6ccccc6o5)c4n(-c4ccccc4)c32)cc1
InChIInChI=1S/C52H32N4O2/c1-3-17-33(18-4-1)55-48-37(35-21-7-9-23-39(35)50-53-43-29-11-13-31-45(43)57-50)25-15-27-41(48)47-42-28-16-26-38(49(42)56(52(47)55)34-19-5-2-6-20-34)36-22-8-10-24-40(36)51-54-44-30-12-14-32-46(44)58-51/h1-32H
InChIKeyYPQOQLDQNGRANP-UHFFFAOYSA-N
XLogP13.68
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole (CID 135252110) is 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole is c1ccc(-n2c3c(-c4ccccc4-c4nc5ccccc5o4)cccc3c3c4cccc(-c5ccccc5-c5nc6ccccc6o5)c4n(-c4ccccc4)c32)cc1.
What is the InChIKey of 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole?
The InChIKey is YPQOQLDQNGRANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O2/c1-3-17-33(18-4-1)55-48-37(35-21-7-9-23-39(35)50-53-43-29-11-13-31-45(43)57-50)25-15-27-41(48)47-42-28-16-26-38(49(42)56(52(47)55)34-19-5-2-6-20-34)36-22-8-10-24-40(36)51-54-44-30-12-14-32-46(44)58-51/h1-32H.
What are the key properties of 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole?
2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole has a molecular weight of 744.85 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(1,3-benzoxazol-2-yl)phenyl]-5,6-diphenylindolo[2,3-b]indol-7-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 135252110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).