11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C40H29F2N3S — CID 155066184

IUPAC11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESC/C=C\C=C/c1cc2nc3ccc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(F)nc7F)ccc5-6)c4)cn3c2s1
InChIInChI=1S/C40H29F2N3S/c1-4-5-6-10-29-22-35-39(46-29)45-23-28(13-18-37(45)43-35)25-9-7-8-24(19-25)26-11-14-31-32-15-12-27(30-16-17-36(41)44-38(30)42)21-34(32)40(2,3)33(31)20-26/h4-23H,1-3H3/b5-4-,10-6-
InChIKeyWKBPLPXLLUSNTP-ARSRRCBKSA-N
MW621.76 g/mol
LogP11.12
Rot. Bonds5

About 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene

11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 155066184) has the molecular formula C40H29F2N3S and a molecular weight of 621.76 g/mol. Its IUPAC name is 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID155066184
Molecular FormulaC40H29F2N3S
Molecular Weight621.76 g/mol
Exact Mass621.21
IUPAC Name11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESC/C=C\C=C/c1cc2nc3ccc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(F)nc7F)ccc5-6)c4)cn3c2s1
InChIInChI=1S/C40H29F2N3S/c1-4-5-6-10-29-22-35-39(46-29)45-23-28(13-18-37(45)43-35)25-9-7-8-24(19-25)26-11-14-31-32-15-12-27(30-16-17-36(41)44-38(30)42)21-34(32)40(2,3)33(31)20-26/h4-23H,1-3H3/b5-4-,10-6-
InChIKeyWKBPLPXLLUSNTP-ARSRRCBKSA-N
XLogP11.12
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 155066184) is 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene is C/C=C\C=C/c1cc2nc3ccc(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(F)nc7F)ccc5-6)c4)cn3c2s1.
What is the InChIKey of 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is WKBPLPXLLUSNTP-ARSRRCBKSA-N. The full InChI is InChI=1S/C40H29F2N3S/c1-4-5-6-10-29-22-35-39(46-29)45-23-28(13-18-37(45)43-35)25-9-7-8-24(19-25)26-11-14-31-32-15-12-27(30-16-17-36(41)44-38(30)42)21-34(32)40(2,3)33(31)20-26/h4-23H,1-3H3/b5-4-,10-6-.
What are the key properties of 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 621.76 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 155066184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).