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

C33H21F2N3S — CID 134389153

IUPAC4-[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
SMILESCC1(C)c2cc(-c3ccc4nc5c6ccccc6sc5n4c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
InChIInChI=1S/C33H21F2N3S/c1-33(2)25-15-18(20-9-14-29-37-30-24-5-3-4-6-27(24)39-32(30)38(29)17-20)7-10-22(25)23-11-8-19(16-26(23)33)21-12-13-28(34)36-31(21)35/h3-17H,1-2H3
InChIKeyYDHOJXULTKBJAJ-UHFFFAOYSA-N
MW529.62 g/mol
LogP9.02
Rot. Bonds2

About 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

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 (PubChem CID 134389153) has the molecular formula C33H21F2N3S and a molecular weight of 529.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134389153
Molecular FormulaC33H21F2N3S
Molecular Weight529.62 g/mol
Exact Mass529.14
IUPAC Name4-[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
SMILESCC1(C)c2cc(-c3ccc4nc5c6ccccc6sc5n4c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
InChIInChI=1S/C33H21F2N3S/c1-33(2)25-15-18(20-9-14-29-37-30-24-5-3-4-6-27(24)39-32(30)38(29)17-20)7-10-22(25)23-11-8-19(16-26(23)33)21-12-13-28(34)36-31(21)35/h3-17H,1-2H3
InChIKeyYDHOJXULTKBJAJ-UHFFFAOYSA-N
XLogP9.02
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 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-[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-(9,10-diphenylanthracen-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 134389183
4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-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 155066123
5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine
CID 134169197
4-(6-diphenylphosphorylnaphthalen-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 134389099
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
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
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 126718718
4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153028480
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3ccc4nc5c6ccccc6sc5n4c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21.
What is the InChIKey of 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?
The InChIKey is YDHOJXULTKBJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F2N3S/c1-33(2)25-15-18(20-9-14-29-37-30-24-5-3-4-6-27(24)39-32(30)38(29)17-20)7-10-22(25)23-11-8-19(16-26(23)33)21-12-13-28(34)36-31(21)35/h3-17H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 529.62 g/mol, XLogP of 9.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134389153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).