4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene

C49H33N3S — CID 155052903

IUPAC4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
SMILESC1=CC2=C(CC1)c1ccccc1C21c2cc(-c3ccncc3)ccc2-c2ccc(-c3ccc(C4=CN5c6sc7ccccc7c6NC5C=C4)cc3)cc21
InChIInChI=1S/C49H33N3S/c1-4-10-41-36(7-1)37-8-2-5-11-42(37)49(41)43-27-33(17-20-38(43)39-21-18-34(28-44(39)49)32-23-25-50-26-24-32)30-13-15-31(16-14-30)35-19-22-46-51-47-40-9-3-6-12-45(40)53-48(47)52(46)29-35/h1,3-7,9-29,46,51H,2,8H2
InChIKeyOELWVFQBEIHZKG-UHFFFAOYSA-N
MW695.89 g/mol
LogP12.23
Rot. Bonds3

About 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene

4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene (PubChem CID 155052903) has the molecular formula C49H33N3S and a molecular weight of 695.89 g/mol. Its IUPAC name is 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene.

Molecular Properties

Compound Name4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
PubChem CID155052903
Molecular FormulaC49H33N3S
Molecular Weight695.89 g/mol
Exact Mass695.24
IUPAC Name4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
SMILESC1=CC2=C(CC1)c1ccccc1C21c2cc(-c3ccncc3)ccc2-c2ccc(-c3ccc(C4=CN5c6sc7ccccc7c6NC5C=C4)cc3)cc21
InChIInChI=1S/C49H33N3S/c1-4-10-41-36(7-1)37-8-2-5-11-42(37)49(41)43-27-33(17-20-38(43)39-21-18-34(28-44(39)49)32-23-25-50-26-24-32)30-13-15-31(16-14-30)35-19-22-46-51-47-40-9-3-6-12-45(40)53-48(47)52(46)29-35/h1,3-7,9-29,46,51H,2,8H2
InChIKeyOELWVFQBEIHZKG-UHFFFAOYSA-N
XLogP12.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 512.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene with MolForge

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Related Compounds

2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
N-phenyl-N-[4-[6-[4-(N-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-ylanilino)phenyl]-9H-carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 89069320
9,9-dimethyl-10-naphthalen-1-yl-2-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylacridine
CID 90087290
N-phenyl-N-[4-[4-(N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylanilino)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 143240280
2,4-diphenyl-6-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137388685
2-phenyl-3-(7'-pyridin-4-ylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yl)quinoxaline
CID 163579355
7-[phenyl(spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phosphoryl]spiro[3,4-dihydrofluorene-9,9'-fluorene]
CID 129311396
2,4-dipyridin-4-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2'-yl-1,3,5-triazine
CID 134529390
4-[3-(7'-pyridin-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134388954
4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
CID 135247209
[7'-(9,9'-spirobi[fluorene]-2-carbonyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 88890935
spiro[3,4-dihydrofluorene-9,5'-indeno[1,2-b]pyridine]
CID 67968403

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The IUPAC name of 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene (CID 155052903) is 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene.
What is the SMILES notation for 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The canonical SMILES for 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene is C1=CC2=C(CC1)c1ccccc1C21c2cc(-c3ccncc3)ccc2-c2ccc(-c3ccc(C4=CN5c6sc7ccccc7c6NC5C=C4)cc3)cc21.
What is the InChIKey of 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The InChIKey is OELWVFQBEIHZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3S/c1-4-10-41-36(7-1)37-8-2-5-11-42(37)49(41)43-27-33(17-20-38(43)39-21-18-34(28-44(39)49)32-23-25-50-26-24-32)30-13-15-31(16-14-30)35-19-22-46-51-47-40-9-3-6-12-45(40)53-48(47)52(46)29-35/h1,3-7,9-29,46,51H,2,8H2.
What are the key properties of 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene has a molecular weight of 695.89 g/mol, XLogP of 12.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7'-pyridin-4-ylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene is sourced from PubChem (CID 155052903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).