12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole

C58H34N4O2S2 — CID 146262928

IUPAC12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3Sc3ccccc3O4)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3Sc3ccccc3O4)n2)cc1
InChIInChI=1S/C58H34N4O2S2/c1-4-18-35(19-5-1)58-59-44(42-32-40-38-24-10-12-26-46(38)61(36-20-6-2-7-21-36)52(40)54-56(42)65-50-30-16-14-28-48(50)63-54)34-45(60-58)43-33-41-39-25-11-13-27-47(39)62(37-22-8-3-9-23-37)53(41)55-57(43)66-51-31-17-15-29-49(51)64-55/h1-34H
InChIKeyWQHYUVWRWSQUNT-UHFFFAOYSA-N
MW883.07 g/mol
LogP16.19
Rot. Bonds5

About 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole

12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole (PubChem CID 146262928) has the molecular formula C58H34N4O2S2 and a molecular weight of 883.07 g/mol. Its IUPAC name is 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole.

Molecular Properties

Compound Name12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole
PubChem CID146262928
Molecular FormulaC58H34N4O2S2
Molecular Weight883.07 g/mol
Exact Mass882.21
IUPAC Name12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3Sc3ccccc3O4)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3Sc3ccccc3O4)n2)cc1
InChIInChI=1S/C58H34N4O2S2/c1-4-18-35(19-5-1)58-59-44(42-32-40-38-24-10-12-26-46(38)61(36-20-6-2-7-21-36)52(40)54-56(42)65-50-30-16-14-28-48(50)63-54)34-45(60-58)43-33-41-39-25-11-13-27-47(39)62(37-22-8-3-9-23-37)53(41)55-57(43)66-51-31-17-15-29-49(51)64-55/h1-34H
InChIKeyWQHYUVWRWSQUNT-UHFFFAOYSA-N
XLogP16.19
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.07
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole?
The IUPAC name of 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole (CID 146262928) is 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole.
What is the SMILES notation for 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole?
The canonical SMILES for 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole is c1ccc(-c2nc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3Sc3ccccc3O4)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3Sc3ccccc3O4)n2)cc1.
What is the InChIKey of 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole?
The InChIKey is WQHYUVWRWSQUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O2S2/c1-4-18-35(19-5-1)58-59-44(42-32-40-38-24-10-12-26-46(38)61(36-20-6-2-7-21-36)52(40)54-56(42)65-50-30-16-14-28-48(50)63-54)34-45(60-58)43-33-41-39-25-11-13-27-47(39)62(37-22-8-3-9-23-37)53(41)55-57(43)66-51-31-17-15-29-49(51)64-55/h1-34H.
What are the key properties of 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole?
12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole has a molecular weight of 883.07 g/mol, XLogP of 16.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-6-[2-phenyl-6-(12-phenyl-[1,4]benzoxathiino[2,3-a]carbazol-6-yl)pyrimidin-4-yl]-[1,4]benzoxathiino[2,3-a]carbazole is sourced from PubChem (CID 146262928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).