3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine

C67H46N2OS — CID 166958546

IUPAC3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine
SMILESC1=CCC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)oc3c(N(c5ccccc5)c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)cccc34)cc2)C=C1
InChIInChI=1S/C67H46N2OS/c1-4-18-45(19-5-1)47-34-38-50(39-35-47)68(51-40-36-48(37-41-51)46-20-6-2-7-21-46)52-42-43-55-56-26-16-31-61(65(56)70-63(55)44-52)69(49-22-8-3-9-23-49)62-32-17-30-60-66(62)71-64-33-15-14-29-59(64)67(60)57-27-12-10-24-53(57)54-25-11-13-28-58(54)67/h1-20,22-44,46H,21H2
InChIKeyAWQYFRSOHHXQOR-UHFFFAOYSA-N
MW927.19 g/mol
LogP18.62
Rot. Bonds8

About 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine

3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine (PubChem CID 166958546) has the molecular formula C67H46N2OS and a molecular weight of 927.19 g/mol. Its IUPAC name is 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine.

Molecular Properties

Compound Name3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine
PubChem CID166958546
Molecular FormulaC67H46N2OS
Molecular Weight927.19 g/mol
Exact Mass926.33
IUPAC Name3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine
SMILESC1=CCC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)oc3c(N(c5ccccc5)c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)cccc34)cc2)C=C1
InChIInChI=1S/C67H46N2OS/c1-4-18-45(19-5-1)47-34-38-50(39-35-47)68(51-40-36-48(37-41-51)46-20-6-2-7-21-46)52-42-43-55-56-26-16-31-61(65(56)70-63(55)44-52)69(49-22-8-3-9-23-49)62-32-17-30-60-66(62)71-64-33-15-14-29-59(64)67(60)57-27-12-10-24-53(57)54-25-11-13-28-58(54)67/h1-20,22-44,46H,21H2
InChIKeyAWQYFRSOHHXQOR-UHFFFAOYSA-N
XLogP18.62
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.19
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-2-amine
CID 166934109
4-phenyl-N-(8-phenyldibenzofuran-1-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3-amine
CID 169315843
N-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-N-(9,9-dimethylfluoren-2-yl)-5-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-9-amine
CID 155440841
2-N-dibenzofuran-3-yl-1-N,1-N-diphenyl-2-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,2-diamine
CID 166960062
N-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167177472
7-(9-phenylfluoren-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 163827200
18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-5-N-(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260290
N-(9,9-dimethylfluoren-2-yl)-17-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-8-amine
CID 171050377
1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N,7-N,7-N-tetraphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-4-yldibenzofuran-1,3,7-triamine
CID 155484219
N-[4-[4-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 71126808
18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
CID 122677274
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylphenyl)fluoren-2-amine;N-(4-phenylphenyl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yldibenzofuran-4-amine
CID 159624894

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine?
The IUPAC name of 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine (CID 166958546) is 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine.
What is the SMILES notation for 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine?
The canonical SMILES for 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine is C1=CCC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)oc3c(N(c5ccccc5)c5cccc6c5Sc5ccccc5C65c6ccccc6-c6ccccc65)cccc34)cc2)C=C1.
What is the InChIKey of 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine?
The InChIKey is AWQYFRSOHHXQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2OS/c1-4-18-45(19-5-1)47-34-38-50(39-35-47)68(51-40-36-48(37-41-51)46-20-6-2-7-21-46)52-42-43-55-56-26-16-31-61(65(56)70-63(55)44-52)69(49-22-8-3-9-23-49)62-32-17-30-60-66(62)71-64-33-15-14-29-59(64)67(60)57-27-12-10-24-53(57)54-25-11-13-28-58(54)67/h1-20,22-44,46H,21H2.
What are the key properties of 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine?
3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine has a molecular weight of 927.19 g/mol, XLogP of 18.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-N-phenyl-3-N-(4-phenylphenyl)-6-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-3,6-diamine is sourced from PubChem (CID 166958546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).