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5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]

C49H29NOS — CID 118880612

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)c1
InChIInChI=1S/C49H29NOS/c1-4-17-39-33(14-1)36-28-37-34-15-2-7-20-43(34)50(32-13-11-12-30(26-32)31-24-25-48-38(27-31)35-16-3-10-23-47(35)52-48)44(37)29-42(36)49(39)40-18-5-8-21-45(40)51-46-22-9-6-19-41(46)49/h1-29H
InChIKeySDHPCPMPEIEFRZ-UHFFFAOYSA-N
MW679.84 g/mol
LogP13.29
Rot. Bonds2

About 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]

5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] (PubChem CID 118880612) has the molecular formula C49H29NOS and a molecular weight of 679.84 g/mol. Its IUPAC name is 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene].

Molecular Properties

Compound Name5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
PubChem CID118880612
Molecular FormulaC49H29NOS
Molecular Weight679.84 g/mol
Exact Mass679.20
IUPAC Name5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
SMILESc1cc(-c2ccc3sc4ccccc4c3c2)cc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)c1
InChIInChI=1S/C49H29NOS/c1-4-17-39-33(14-1)36-28-37-34-15-2-7-20-43(34)50(32-13-11-12-30(26-32)31-24-25-48-38(27-31)35-16-3-10-23-47(35)52-48)44(37)29-42(36)49(39)40-18-5-8-21-45(40)51-46-22-9-6-19-41(46)49/h1-29H
InChIKeySDHPCPMPEIEFRZ-UHFFFAOYSA-N
XLogP13.29
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The IUPAC name of 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] (CID 118880612) is 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene].
What is the SMILES notation for 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The canonical SMILES for 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] is c1cc(-c2ccc3sc4ccccc4c3c2)cc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)c1.
What is the InChIKey of 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The InChIKey is SDHPCPMPEIEFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NOS/c1-4-17-39-33(14-1)36-28-37-34-15-2-7-20-43(34)50(32-13-11-12-30(26-32)31-24-25-48-38(27-31)35-16-3-10-23-47(35)52-48)44(37)29-42(36)49(39)40-18-5-8-21-45(40)51-46-22-9-6-19-41(46)49/h1-29H.
What are the key properties of 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] has a molecular weight of 679.84 g/mol, XLogP of 13.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-dibenzothiophen-2-ylphenyl)spiro[indeno[2,1-b]carbazole-7,9'-xanthene] is sourced from PubChem (CID 118880612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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