5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]

C53H31NOS — CID 118880722

IUPAC5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc3c4ccccc4n(-c4cccc5c(-c6ccc7sc8ccccc8c7c6)cccc45)c3cc21
InChIInChI=1S/C53H31NOS/c1-4-19-42-35(13-1)39-30-40-37-14-2-7-22-46(37)54(48(40)31-45(39)53(42)43-20-5-8-24-49(43)55-50-25-9-6-21-44(50)53)47-23-12-17-34-33(16-11-18-36(34)47)32-27-28-52-41(29-32)38-15-3-10-26-51(38)56-52/h1-31H
InChIKeyXBCNYOMMLKOJNU-UHFFFAOYSA-N
MW729.90 g/mol
LogP14.44
Rot. Bonds2

About 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]

5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] (PubChem CID 118880722) has the molecular formula C53H31NOS and a molecular weight of 729.90 g/mol. Its IUPAC name is 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene].

Molecular Properties

Compound Name5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
PubChem CID118880722
Molecular FormulaC53H31NOS
Molecular Weight729.90 g/mol
Exact Mass729.21
IUPAC Name5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc3c4ccccc4n(-c4cccc5c(-c6ccc7sc8ccccc8c7c6)cccc45)c3cc21
InChIInChI=1S/C53H31NOS/c1-4-19-42-35(13-1)39-30-40-37-14-2-7-22-46(37)54(48(40)31-45(39)53(42)43-20-5-8-24-49(43)55-50-25-9-6-21-44(50)53)47-23-12-17-34-33(16-11-18-36(34)47)32-27-28-52-41(29-32)38-15-3-10-26-51(38)56-52/h1-31H
InChIKeyXBCNYOMMLKOJNU-UHFFFAOYSA-N
XLogP14.44
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.90
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The IUPAC name of 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] (CID 118880722) is 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene].
What is the SMILES notation for 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The canonical SMILES for 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc3c4ccccc4n(-c4cccc5c(-c6ccc7sc8ccccc8c7c6)cccc45)c3cc21.
What is the InChIKey of 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The InChIKey is XBCNYOMMLKOJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31NOS/c1-4-19-42-35(13-1)39-30-40-37-14-2-7-22-46(37)54(48(40)31-45(39)53(42)43-20-5-8-24-49(43)55-50-25-9-6-21-44(50)53)47-23-12-17-34-33(16-11-18-36(34)47)32-27-28-52-41(29-32)38-15-3-10-26-51(38)56-52/h1-31H.
What are the key properties of 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] has a molecular weight of 729.90 g/mol, XLogP of 14.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-dibenzothiophen-2-ylnaphthalen-1-yl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] is sourced from PubChem (CID 118880722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).