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

C49H29N3S — CID 134388954

IUPAC4-[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
SMILESc1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccncc4)ccc2-3)cc(-c2ccc3nc4c5ccccc5sc4n3c2)c1
InChIInChI=1S/C49H29N3S/c1-4-13-41-36(10-1)37-11-2-5-14-42(37)49(41)43-27-33(30-22-24-50-25-23-30)16-19-38(43)39-20-17-34(28-44(39)49)31-8-7-9-32(26-31)35-18-21-46-51-47-40-12-3-6-15-45(40)53-48(47)52(46)29-35/h1-29H
InChIKeyCQWBGNSOSNLGPM-UHFFFAOYSA-N
MW691.86 g/mol
LogP12.44
Rot. Bonds3

About 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

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 (PubChem CID 134388954) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134388954
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name4-[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
SMILESc1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccncc4)ccc2-3)cc(-c2ccc3nc4c5ccccc5sc4n3c2)c1
InChIInChI=1S/C49H29N3S/c1-4-13-41-36(10-1)37-11-2-5-14-42(37)49(41)43-27-33(30-22-24-50-25-23-30)16-19-38(43)39-20-17-34(28-44(39)49)31-8-7-9-32(26-31)35-18-21-46-51-47-40-12-3-6-15-45(40)53-48(47)52(46)29-35/h1-29H
InChIKeyCQWBGNSOSNLGPM-UHFFFAOYSA-N
XLogP12.44
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

4-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-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 134389299
4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389162
4-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389153
7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
CID 155066069
2-[3-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 154591149
7'-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 171422032
2,4-dipyridin-4-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2'-yl-1,3,5-triazine
CID 134529390
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
2-(3-pyridin-3-ylphenyl)-4-(3-pyridin-4-ylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 153287700
2,4-diphenyl-6-[1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 142491281
2,4-bis(3-phenylphenyl)-6-(9-phenyl-9-pyridin-4-ylfluoren-2-yl)pyridine
CID 142385097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccncc4)ccc2-3)cc(-c2ccc3nc4c5ccccc5sc4n3c2)c1.
What is the InChIKey of 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?
The InChIKey is CQWBGNSOSNLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-4-13-41-36(10-1)37-11-2-5-14-42(37)49(41)43-27-33(30-22-24-50-25-23-30)16-19-38(43)39-20-17-34(28-44(39)49)31-8-7-9-32(26-31)35-18-21-46-51-47-40-12-3-6-15-45(40)53-48(47)52(46)29-35/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 691.86 g/mol, XLogP of 12.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134388954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).