N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine

C59H39NOS — CID 174199386

IUPACN-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine
SMILESC1=CC2Oc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C5(c7ccccc7Sc7ccccc75)c5cc7ccccc7cc5-6)cc4)cccc3C2C=C1
InChIInChI=1S/C59H39NOS/c1-2-13-38(14-3-1)39-25-29-43(30-26-39)60(44-31-27-40(28-32-44)46-18-12-19-49-48-17-6-9-22-55(48)61-58(46)49)45-33-34-47-50-35-41-15-4-5-16-42(41)36-53(50)59(54(47)37-45)51-20-7-10-23-56(51)62-57-24-11-8-21-52(57)59/h1-37,48,55H
InChIKeyASVPSKPPZHYVAX-UHFFFAOYSA-N
MW810.03 g/mol
LogP15.44
Rot. Bonds5

About N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine

N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine (PubChem CID 174199386) has the molecular formula C59H39NOS and a molecular weight of 810.03 g/mol. Its IUPAC name is N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine.

Molecular Properties

Compound NameN-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine
PubChem CID174199386
Molecular FormulaC59H39NOS
Molecular Weight810.03 g/mol
Exact Mass809.28
IUPAC NameN-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine
SMILESC1=CC2Oc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C5(c7ccccc7Sc7ccccc75)c5cc7ccccc7cc5-6)cc4)cccc3C2C=C1
InChIInChI=1S/C59H39NOS/c1-2-13-38(14-3-1)39-25-29-43(30-26-39)60(44-31-27-40(28-32-44)46-18-12-19-49-48-17-6-9-22-55(48)61-58(46)49)45-33-34-47-50-35-41-15-4-5-16-42(41)36-53(50)59(54(47)37-45)51-20-7-10-23-56(51)62-57-24-11-8-21-52(57)59/h1-37,48,55H
InChIKeyASVPSKPPZHYVAX-UHFFFAOYSA-N
XLogP15.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.03
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,4-bis(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-5a,9a-dihydrodibenzofuran-3-amine
CID 135277465
9,9-dimethyl-N-[4-(4-naphthalen-2-yl-5a,9a-dihydrodibenzofuran-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135277301
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477727
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-7-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477388
N-(4-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-5a,9a-dihydrodibenzothiophen-4-amine
CID 145137957
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine;N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-4-amine;N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[benzo[b]fluorene-11,9'-xanthene]-4-amine
CID 159393114
N-phenyl-N-[4-(3-phenylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139352546
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476029
N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476002
N-[4-(3,5-diphenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-yl-3'-[3-[3-[4-[spiro[fluorene-9,9'-thioxanthene]-3-yl(spiro[fluorene-9,9'-xanthene]-2-yl)amino]phenyl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2-amine
CID 138477200
N-(4-naphthalen-2-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-3-amine
CID 138476072
N-(4-dibenzofuran-1-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476102

Frequently Asked Questions

What is the IUPAC name of N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine?
The IUPAC name of N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine (CID 174199386) is N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine.
What is the SMILES notation for N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine?
The canonical SMILES for N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine is C1=CC2Oc3c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C5(c7ccccc7Sc7ccccc75)c5cc7ccccc7cc5-6)cc4)cccc3C2C=C1.
What is the InChIKey of N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine?
The InChIKey is ASVPSKPPZHYVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39NOS/c1-2-13-38(14-3-1)39-25-29-43(30-26-39)60(44-31-27-40(28-32-44)46-18-12-19-49-48-17-6-9-22-55(48)61-58(46)49)45-33-34-47-50-35-41-15-4-5-16-42(41)36-53(50)59(54(47)37-45)51-20-7-10-23-56(51)62-57-24-11-8-21-52(57)59/h1-37,48,55H.
What are the key properties of N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine?
N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine has a molecular weight of 810.03 g/mol, XLogP of 15.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5a,9a-dihydrodibenzofuran-4-yl)phenyl]-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-amine is sourced from PubChem (CID 174199386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).