2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]

C49H29NOS — CID 118880766

IUPAC2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]
SMILESc1ccc(-n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)cc1
InChIInChI=1S/C49H29NOS/c1-2-13-31(14-3-1)50-43-26-25-30(32-17-12-18-35-34-16-5-11-24-47(34)52-48(32)35)27-37(43)38-28-36-33-15-4-6-19-39(33)49(42(36)29-44(38)50)40-20-7-9-22-45(40)51-46-23-10-8-21-41(46)49/h1-29H
InChIKeyLXQBMFNTPFRKRQ-UHFFFAOYSA-N
MW679.84 g/mol
LogP13.29
Rot. Bonds2

About 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]

2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] (PubChem CID 118880766) has the molecular formula C49H29NOS and a molecular weight of 679.84 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene].

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]
PubChem CID118880766
Molecular FormulaC49H29NOS
Molecular Weight679.84 g/mol
Exact Mass679.20
IUPAC Name2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]
SMILESc1ccc(-n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)cc1
InChIInChI=1S/C49H29NOS/c1-2-13-31(14-3-1)50-43-26-25-30(32-17-12-18-35-34-16-5-11-24-47(34)52-48(32)35)27-37(43)38-28-36-33-15-4-6-19-39(33)49(42(36)29-44(38)50)40-20-7-9-22-45(40)51-46-23-10-8-21-41(46)49/h1-29H
InChIKeyLXQBMFNTPFRKRQ-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 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The IUPAC name of 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] (CID 118880766) is 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene].
What is the SMILES notation for 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The canonical SMILES for 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] is c1ccc(-n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
The InChIKey is LXQBMFNTPFRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NOS/c1-2-13-31(14-3-1)50-43-26-25-30(32-17-12-18-35-34-16-5-11-24-47(34)52-48(32)35)27-37(43)38-28-36-33-15-4-6-19-39(33)49(42(36)29-44(38)50)40-20-7-9-22-45(40)51-46-23-10-8-21-41(46)49/h1-29H.
What are the key properties of 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene]?
2-dibenzothiophen-4-yl-5-phenylspiro[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 2-dibenzothiophen-4-yl-5-phenylspiro[indeno[2,1-b]carbazole-7,9'-xanthene] is sourced from PubChem (CID 118880766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).