2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole

C54H34N6O — CID 90091342

IUPAC2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-n2ccc3ccc4c5ccccc5n(-c5ccc(-c6nnc(-c7ccc(-n8c9ccccc9c9ccc%10ccn(-c%11ccccc%11)c%10c98)cc7)o6)cc5)c4c32)cc1
InChIInChI=1S/C54H34N6O/c1-3-11-39(12-4-1)57-33-31-35-23-29-45-43-15-7-9-17-47(43)59(51(45)49(35)57)41-25-19-37(20-26-41)53-55-56-54(61-53)38-21-27-42(28-22-38)60-48-18-10-8-16-44(48)46-30-24-36-32-34-58(50(36)52(46)60)40-13-5-2-6-14-40/h1-34H
InChIKeyKUWWUHWVDOJLOC-UHFFFAOYSA-N
MW782.91 g/mol
LogP13.49
Rot. Bonds6

About 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole

2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 90091342) has the molecular formula C54H34N6O and a molecular weight of 782.91 g/mol. Its IUPAC name is 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole
PubChem CID90091342
Molecular FormulaC54H34N6O
Molecular Weight782.91 g/mol
Exact Mass782.28
IUPAC Name2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-n2ccc3ccc4c5ccccc5n(-c5ccc(-c6nnc(-c7ccc(-n8c9ccccc9c9ccc%10ccn(-c%11ccccc%11)c%10c98)cc7)o6)cc5)c4c32)cc1
InChIInChI=1S/C54H34N6O/c1-3-11-39(12-4-1)57-33-31-35-23-29-45-43-15-7-9-17-47(43)59(51(45)49(35)57)41-25-19-37(20-26-41)53-55-56-54(61-53)38-21-27-42(28-22-38)60-48-18-10-8-16-44(48)46-30-24-36-32-34-58(50(36)52(46)60)40-13-5-2-6-14-40/h1-34H
InChIKeyKUWWUHWVDOJLOC-UHFFFAOYSA-N
XLogP13.49
TPSA58.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.91
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole (CID 90091342) is 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole is c1ccc(-n2ccc3ccc4c5ccccc5n(-c5ccc(-c6nnc(-c7ccc(-n8c9ccccc9c9ccc%10ccn(-c%11ccccc%11)c%10c98)cc7)o6)cc5)c4c32)cc1.
What is the InChIKey of 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is KUWWUHWVDOJLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6O/c1-3-11-39(12-4-1)57-33-31-35-23-29-45-43-15-7-9-17-47(43)59(51(45)49(35)57)41-25-19-37(20-26-41)53-55-56-54(61-53)38-21-27-42(28-22-38)60-48-18-10-8-16-44(48)46-30-24-36-32-34-58(50(36)52(46)60)40-13-5-2-6-14-40/h1-34H.
What are the key properties of 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 782.91 g/mol, XLogP of 13.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90091342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).