N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine

C59H36N2OS — CID 164794269

IUPACN-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4cccc6cccc-5c46)c4ccc5c(c4)oc4ccccc45)cc32)cc1
InChIInChI=1S/C59H36N2OS/c1-2-16-38(17-3-1)61-52-24-8-4-18-43(52)44-32-29-40(35-53(44)61)60(41-30-33-46-45-19-5-9-25-54(45)62-55(46)36-41)39-28-31-42-47-20-12-14-37-15-13-23-50(58(37)47)59(51(42)34-39)48-21-6-10-26-56(48)63-57-27-11-7-22-49(57)59/h1-36H
InChIKeyVTHDSHWOSRNFHR-UHFFFAOYSA-N
MW821.02 g/mol
LogP16.13
Rot. Bonds4

About N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine

N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine (PubChem CID 164794269) has the molecular formula C59H36N2OS and a molecular weight of 821.02 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine.

Molecular Properties

Compound NameN-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
PubChem CID164794269
Molecular FormulaC59H36N2OS
Molecular Weight821.02 g/mol
Exact Mass820.25
IUPAC NameN-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
SMILESc1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4cccc6cccc-5c46)c4ccc5c(c4)oc4ccccc45)cc32)cc1
InChIInChI=1S/C59H36N2OS/c1-2-16-38(17-3-1)61-52-24-8-4-18-43(52)44-32-29-40(35-53(44)61)60(41-30-33-46-45-19-5-9-25-54(45)62-55(46)36-41)39-28-31-42-47-20-12-14-37-15-13-23-50(58(37)47)59(51(42)34-39)48-21-6-10-26-56(48)63-57-27-11-7-22-49(57)59/h1-36H
InChIKeyVTHDSHWOSRNFHR-UHFFFAOYSA-N
XLogP16.13
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylcarbazol-2-amine
CID 164732009
N-dibenzofuran-3-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-ylcarbazol-2-amine
CID 164794814
N-dibenzothiophen-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164794564
9-phenyl-N,N-di(spiro[fluorene-9,9'-thioxanthene]-2-yl)carbazol-2-amine
CID 164960518
N-dibenzofuran-1-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164794572
9-dibenzofuran-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164794905
N-dibenzofuran-2-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-2-amine
CID 164794806
N,N-di(spiro[fluorene-9,9'-thioxanthene]-2-yl)dibenzofuran-3-amine
CID 138476092
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine;N-(9,9-dimethylfluoren-3-yl)-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-3-amine
CID 165052697
N-dibenzofuran-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-2-amine;9-dibenzofuran-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-2-amine;9-dibenzofuran-3-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-2-amine
CID 165079772
N-dibenzothiophen-2-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
CID 164794241
N-dibenzofuran-1-yl-9-phenyl-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)carbazol-2-amine
CID 164975470

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine?
The IUPAC name of N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine (CID 164794269) is N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine.
What is the SMILES notation for N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine?
The canonical SMILES for N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine is c1ccc(-n2c3ccccc3c3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4cccc6cccc-5c46)c4ccc5c(c4)oc4ccccc45)cc32)cc1.
What is the InChIKey of N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine?
The InChIKey is VTHDSHWOSRNFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2OS/c1-2-16-38(17-3-1)61-52-24-8-4-18-43(52)44-32-29-40(35-53(44)61)60(41-30-33-46-45-19-5-9-25-54(45)62-55(46)36-41)39-28-31-42-47-20-12-14-37-15-13-23-50(58(37)47)59(51(42)34-39)48-21-6-10-26-56(48)63-57-27-11-7-22-49(57)59/h1-36H.
What are the key properties of N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine?
N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine has a molecular weight of 821.02 g/mol, XLogP of 16.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine is sourced from PubChem (CID 164794269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).