dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C30H23F5NO+ — CID 4304486

IUPACdimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESC[N+](C)=C1C=CC(=CC2=C3OC(c4c(F)c(F)c(F)c(F)c4F)=CC(c4ccccc4)=C3CCC2)C=C1
InChIInChI=1S/C30H23F5NO/c1-36(2)20-13-11-17(12-14-20)15-19-9-6-10-21-22(18-7-4-3-5-8-18)16-23(37-30(19)21)24-25(31)27(33)29(35)28(34)26(24)32/h3-5,7-8,11-16H,6,9-10H2,1-2H3/q+1
InChIKeyYGHBVZWFJZPERN-UHFFFAOYSA-N
MW508.51 g/mol
LogP7.41
Rot. Bonds3

About dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 4304486) has the molecular formula C30H23F5NO+ and a molecular weight of 508.51 g/mol. Its IUPAC name is dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID4304486
Molecular FormulaC30H23F5NO+
Molecular Weight508.51 g/mol
Exact Mass508.17
IUPAC Namedimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESC[N+](C)=C1C=CC(=CC2=C3OC(c4c(F)c(F)c(F)c(F)c4F)=CC(c4ccccc4)=C3CCC2)C=C1
InChIInChI=1S/C30H23F5NO/c1-36(2)20-13-11-17(12-14-20)15-19-9-6-10-21-22(18-7-4-3-5-8-18)16-23(37-30(19)21)24-25(31)27(33)29(35)28(34)26(24)32/h3-5,7-8,11-16H,6,9-10H2,1-2H3/q+1
InChIKeyYGHBVZWFJZPERN-UHFFFAOYSA-N
XLogP7.41
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 4304486) is dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is C[N+](C)=C1C=CC(=CC2=C3OC(c4c(F)c(F)c(F)c(F)c4F)=CC(c4ccccc4)=C3CCC2)C=C1.
What is the InChIKey of dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is YGHBVZWFJZPERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5NO/c1-36(2)20-13-11-17(12-14-20)15-19-9-6-10-21-22(18-7-4-3-5-8-18)16-23(37-30(19)21)24-25(31)27(33)29(35)28(34)26(24)32/h3-5,7-8,11-16H,6,9-10H2,1-2H3/q+1.
What are the key properties of dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 508.51 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-[[2-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-6,7-dihydro-5H-chromen-8-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 4304486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).