4-[4-[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 134389155

IUPAC4-[4-[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(-c3ccc(-c4ccc5nc6c7ccccc7sc6n5c4)cc3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
InChIInChI=1S/C39H25F2N3S/c1-39(2)31-19-24(11-14-28(31)29-15-12-25(20-32(29)39)27-16-17-34(40)42-37(27)41)22-7-9-23(10-8-22)26-13-18-35-43-36-30-5-3-4-6-33(30)45-38(36)44(35)21-26/h3-21H,1-2H3
InChIKeyROWPWOBFUARYAY-UHFFFAOYSA-N
MW605.71 g/mol
LogP10.68
Rot. Bonds3

About 4-[4-[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-[4-[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 134389155) has the molecular formula C39H25F2N3S and a molecular weight of 605.71 g/mol. Its IUPAC name is 4-[4-[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-[4-[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 CID134389155
Molecular FormulaC39H25F2N3S
Molecular Weight605.71 g/mol
Exact Mass605.17
IUPAC Name4-[4-[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(-c3ccc(-c4ccc5nc6c7ccccc7sc6n5c4)cc3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
InChIInChI=1S/C39H25F2N3S/c1-39(2)31-19-24(11-14-28(31)29-15-12-25(20-32(29)39)27-16-17-34(40)42-37(27)41)22-7-9-23(10-8-22)26-13-18-35-43-36-30-5-3-4-6-33(30)45-38(36)44(35)21-26/h3-21H,1-2H3
InChIKeyROWPWOBFUARYAY-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'}

Analyze 4-[4-[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 with MolForge

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Related Compounds

16-Thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 132915931
3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
2-(6-Methylpyridin-2-yl)-6-[7-[2-(6-methylpyridin-2-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-9,9-bis(trifluoromethyl)fluoren-2-yl]-[1,3]thiazolo[4,5-b]pyridine
CID 59738973
1-(2,4-Difluorophenyl)-2-(9,9-dimethylfluoren-2-yl)-4-(5-methylthiophen-2-yl)imidazole
CID 69790260
2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N-(4-fluorophenyl)-N-(5-phenylthiophen-2-yl)pyrimidin-5-amine
CID 117976486
20-[3-[7-(2,6-Difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
CID 132244354
20-[4-[7-(2,6-Difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
CID 132244369
4-[10-[4-(2,6-Difluoro-3-pyridinyl)phenyl]anthracen-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 134389065
4-[10-(2,6-Difluoro-3-pyridinyl)anthracen-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 134389074
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
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
4-[6-[7-(2,6-Difluoro-3-pyridinyl)-9,9-dimethylfluoren-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 134389200

Frequently Asked Questions

What is the IUPAC name of 4-[4-[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-[4-[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 134389155) is 4-[4-[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-[4-[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-[4-[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(-c3ccc(-c4ccc5nc6c7ccccc7sc6n5c4)cc3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21.
What is the InChIKey of 4-[4-[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 ROWPWOBFUARYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25F2N3S/c1-39(2)31-19-24(11-14-28(31)29-15-12-25(20-32(29)39)27-16-17-34(40)42-37(27)41)22-7-9-23(10-8-22)26-13-18-35-43-36-30-5-3-4-6-33(30)45-38(36)44(35)21-26/h3-21H,1-2H3.
What are the key properties of 4-[4-[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-[4-[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-[4-[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 134389155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).