2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole

C54H31N3O2S — CID 58501558

IUPAC2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6oc7ccc(-c8ccc9oc%10ccc(-c%11nc%12ccccc%12s%11)cc%10c9c8)cc7c6c5)ccc43)n2)cc1
InChIInChI=1S/C54H31N3O2S/c1-2-9-32(10-3-1)44-13-8-16-53(55-44)57-46-14-6-4-11-38(46)39-27-33(17-22-47(39)57)34-18-23-48-40(28-34)41-29-35(19-24-49(41)58-48)36-20-25-50-42(30-36)43-31-37(21-26-51(43)59-50)54-56-45-12-5-7-15-52(45)60-54/h1-31H
InChIKeyVAEOHTVBJNBOSW-UHFFFAOYSA-N
MW785.93 g/mol
LogP15.26
Rot. Bonds5

About 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole

2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole (PubChem CID 58501558) has the molecular formula C54H31N3O2S and a molecular weight of 785.93 g/mol. Its IUPAC name is 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole
PubChem CID58501558
Molecular FormulaC54H31N3O2S
Molecular Weight785.93 g/mol
Exact Mass785.21
IUPAC Name2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6oc7ccc(-c8ccc9oc%10ccc(-c%11nc%12ccccc%12s%11)cc%10c9c8)cc7c6c5)ccc43)n2)cc1
InChIInChI=1S/C54H31N3O2S/c1-2-9-32(10-3-1)44-13-8-16-53(55-44)57-46-14-6-4-11-38(46)39-27-33(17-22-47(39)57)34-18-23-48-40(28-34)41-29-35(19-24-49(41)58-48)36-20-25-50-42(30-36)43-31-37(21-26-51(43)59-50)54-56-45-12-5-7-15-52(45)60-54/h1-31H
InChIKeyVAEOHTVBJNBOSW-UHFFFAOYSA-N
XLogP15.26
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.93
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole (CID 58501558) is 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole is c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc6oc7ccc(-c8ccc9oc%10ccc(-c%11nc%12ccccc%12s%11)cc%10c9c8)cc7c6c5)ccc43)n2)cc1.
What is the InChIKey of 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole?
The InChIKey is VAEOHTVBJNBOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3O2S/c1-2-9-32(10-3-1)44-13-8-16-53(55-44)57-46-14-6-4-11-38(46)39-27-33(17-22-47(39)57)34-18-23-48-40(28-34)41-29-35(19-24-49(41)58-48)36-20-25-50-42(30-36)43-31-37(21-26-51(43)59-50)54-56-45-12-5-7-15-52(45)60-54/h1-31H.
What are the key properties of 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole?
2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole has a molecular weight of 785.93 g/mol, XLogP of 15.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[8-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 58501558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).