4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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

C39H25F2N3S — CID 134389152

IUPAC4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5nc6c7ccccc7sc6n5c4)c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
InChIInChI=1S/C39H25F2N3S/c1-39(2)31-19-24(10-13-28(31)29-14-11-25(20-32(29)39)27-15-16-34(40)42-37(27)41)22-6-5-7-23(18-22)26-12-17-35-43-36-30-8-3-4-9-33(30)45-38(36)44(35)21-26/h3-21H,1-2H3
InChIKeyZDTIRVCKSOYAOD-UHFFFAOYSA-N
MW605.71 g/mol
LogP10.68
Rot. Bonds3

About 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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 134389152) has the molecular formula C39H25F2N3S and a molecular weight of 605.71 g/mol. Its IUPAC name is 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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 CID134389152
Molecular FormulaC39H25F2N3S
Molecular Weight605.71 g/mol
Exact Mass605.17
IUPAC Name4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5nc6c7ccccc7sc6n5c4)c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
InChIInChI=1S/C39H25F2N3S/c1-39(2)31-19-24(10-13-28(31)29-14-11-25(20-32(29)39)27-15-16-34(40)42-37(27)41)22-6-5-7-23(18-22)26-12-17-35-43-36-30-8-3-4-9-33(30)45-38(36)44(35)21-26/h3-21H,1-2H3
InChIKeyZDTIRVCKSOYAOD-UHFFFAOYSA-N
XLogP10.68
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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 134389152) is 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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 CC1(C)c2cc(-c3cccc(-c4ccc5nc6c7ccccc7sc6n5c4)c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21.
What is the InChIKey of 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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 ZDTIRVCKSOYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25F2N3S/c1-39(2)31-19-24(10-13-28(31)29-14-11-25(20-32(29)39)27-15-16-34(40)42-37(27)41)22-6-5-7-23(18-22)26-12-17-35-43-36-30-8-3-4-9-33(30)45-38(36)44(35)21-26/h3-21H,1-2H3.
What are the key properties of 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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 605.71 g/mol, XLogP of 10.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-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 134389152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).