N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine

C28H21Br2F4N2P — CID 145072697

IUPACN-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine
SMILESC/C=N\C(=C/C)c1cc(Br)cc2c1c1c(c3c(-c4ccccn4)cc(Br)cc32)C(F)(P)C(C)(F)C1(F)F
InChIInChI=1S/C28H21Br2F4N2P/c1-4-20(35-5-2)18-12-14(29)10-16-17-11-15(30)13-19(21-8-6-7-9-36-21)23(17)25-24(22(16)18)27(32,33)26(3,31)28(25,34)37/h4-13H,37H2,1-3H3/b20-4-,35-5-
InChIKeyLSESVWFOZLKYIU-PYTGMQHCSA-N
MW652.26 g/mol
LogP9.86
Rot. Bonds3

About N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine

N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine (PubChem CID 145072697) has the molecular formula C28H21Br2F4N2P and a molecular weight of 652.26 g/mol. Its IUPAC name is N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine.

Molecular Properties

Compound NameN-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine
PubChem CID145072697
Molecular FormulaC28H21Br2F4N2P
Molecular Weight652.26 g/mol
Exact Mass649.97
IUPAC NameN-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine
SMILESC/C=N\C(=C/C)c1cc(Br)cc2c1c1c(c3c(-c4ccccn4)cc(Br)cc32)C(F)(P)C(C)(F)C1(F)F
InChIInChI=1S/C28H21Br2F4N2P/c1-4-20(35-5-2)18-12-14(29)10-16-17-11-15(30)13-19(21-8-6-7-9-36-21)23(17)25-24(22(16)18)27(32,33)26(3,31)28(25,34)37/h4-13H,37H2,1-3H3/b20-4-,35-5-
InChIKeyLSESVWFOZLKYIU-PYTGMQHCSA-N
XLogP9.86
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.26
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(10-Bromoanthracen-9-yl)pyridine
CID 138593628
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
4-Fluoro-6-(5-bromo-pyridine-2-yl)-2-octyl indane
CID 69975883
5-Bromo-2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-4-methylpyridine
CID 118857246
8-Bromo-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
CID 118857257
5-Bromo-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridine
CID 118857262
5-bromo-4-fluoro-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)pyridine
CID 118857270
4-Bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline
CID 118857271
5-Bromo-4-fluoro-2-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine
CID 118857275
5-Bromo-2-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)pyridine
CID 118857293
5-Bromo-2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)pyridine
CID 118857357
8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
CID 118857493

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine?
The IUPAC name of N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine (CID 145072697) is N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine.
What is the SMILES notation for N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine?
The canonical SMILES for N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine is C/C=N\C(=C/C)c1cc(Br)cc2c1c1c(c3c(-c4ccccn4)cc(Br)cc32)C(F)(P)C(C)(F)C1(F)F.
What is the InChIKey of N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine?
The InChIKey is LSESVWFOZLKYIU-PYTGMQHCSA-N. The full InChI is InChI=1S/C28H21Br2F4N2P/c1-4-20(35-5-2)18-12-14(29)10-16-17-11-15(30)13-19(21-8-6-7-9-36-21)23(17)25-24(22(16)18)27(32,33)26(3,31)28(25,34)37/h4-13H,37H2,1-3H3/b20-4-,35-5-.
What are the key properties of N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine?
N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine has a molecular weight of 652.26 g/mol, XLogP of 9.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine is sourced from PubChem (CID 145072697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).